![CAS 1499193-66-6 (1R,3S,4S)-tert-Butyl 3-(6-(7-(2-((S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl)-9,9-difluoro-9H-fluoren-2-yl)-1H-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate oxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1499193-66-6.png)
CAS RN: 1499193-66-6
(1R,3S,4S)-tert-Butyl 3-(6-(7-(2-((S)-5-(tert-butoxycarbonyl)-5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl)-9,9-difluoro-9H-fluoren-2-yl)-1H-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate oxalate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250612 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: LINR897613
1499193-66-6 / tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate;oxalic acid
Basic Information
CAS
1499193-66-6
Multi CAS
No
Molecular Formula
C47H50F2N6O8
Molecular Weight
864.900000
Exact Mass
864.365819
SMILES
CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)OC(C)(C)C.C(=O)(C(=O)O)O
InChI
InChI=1S/C45H48F2N6O4.C2H2O4/c1-42(2,3)56-40(54)52-23-44(15-16-44)21-36(52)38-48-22-35(51-38)26-9-13-30-29-12-8-24(18-31(29)45(46,47)32(30)19-26)25-10-14-33-34(20-25)50-39(49-33)37-27-7-11-28(17-27)53(37)41(55)57-43(4,5)6;3-1(4)2(5)6/h8-10,12-14,18-20,22,27-28,36-37H,7,11,15-17,21,23H2,1-6H3,(H,48,51)(H,49,50);(H,3,4)(H,5,6)/t27-,28+,36-,37-;/m0./s1
InChIKey
PFLRLGPEWNZZAJ-FJDJEQANSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Aromatic heavy atom count
26
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
226.72
TPSA
191.04
LogP / Solubility
WLOGP
9.82
MLOGP
8.72
XLogP3
9.82
Consensus LogP
9.45
Log S (ESOL)
-11.43
Class (ESOL)
Insoluble
Log S (Ali)
-13.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.02
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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