![CAS 1809609-52-6 (R)-(+)-7-[N-(2-Benzylthio)ethylamino]-7′-[bis(3,5-di-t-butylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobindane, 97+% (>99% ee) [(R)-DTB-SpiroSAP-Bn] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1809609-52-6.gif)
CAS RN: 1809609-52-6
(R)-(+)-7-[N-(2-Benzylthio)ethylamino]-7′-[bis(3,5-di-t-butylphenyl)phosphino]-2,2′,3,3′-tetrahydro-1,1′-spirobindane, 97+% (>99% ee) [(R)-DTB-SpiroSAP-Bn]
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250919 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1809609-52-6
- Purity/Analytical Methods: >99.0%
1809609-52-6 / (3R)-N-(2-benzylsulfanylethyl)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-amine
Basic Information
CAS
1809609-52-6
Multi CAS
No
Molecular Formula
C54H68NPS
Molecular Weight
794.200000
Exact Mass
793.481009
SMILES
CC(C)(C)C1=CC(=CC(=C1)P(C2=CC=CC3=C2[C@]4(CCC5=C4C(=CC=C5)NCCSCC6=CC=CC=C6)CC3)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C54H68NPS/c1-50(2,3)40-30-41(51(4,5)6)33-44(32-40)56(45-34-42(52(7,8)9)31-43(35-45)53(10,11)12)47-23-17-21-39-25-27-54(49(39)47)26-24-38-20-16-22-46(48(38)54)55-28-29-57-36-37-18-14-13-15-19-37/h13-23,30-35,55H,24-29,36H2,1-12H3/t54-/m1/s1
InChIKey
KCPKRTWDDWPCHY-AXAMJWTMSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
30
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
254.91
TPSA
12.03
LogP / Solubility
WLOGP
13.16
MLOGP
11.65
XLogP3
16.3
Consensus LogP
13.7
Log S (ESOL)
-12.85
Class (ESOL)
Insoluble
Log S (Ali)
-15.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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