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CAS 1499193-61-1 5-Azaspiro[2.4]heptane-5,6-dicarboxylic acid, 6-[2-(7-broMo-9,9-difluoro-9H-fluoren-2-yl)-2-oxoethyl] 5-(1,1-diMethylethyl) ester, (6S)- molecular structure lightbox
CAS RN: 1499193-61-1

5-Azaspiro[2.4]heptane-5,6-dicarboxylic acid, 6-[2-(7-broMo-9,9-difluoro-9H-fluoren-2-yl)-2-oxoethyl] 5-(1,1-diMethylethyl) ester, (6S)-

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  • Product code: starshine_CAS1499193-61-1
  • Purity/Analytical Methods: >99.0%
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1499193-61-1 / 6-O-[2-(7-bromo-9,9-difluorofluoren-2-yl)-2-oxoethyl] 5-O-tert-butyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate

Standard CAS: 1499193-61-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1499193-61-1
Multi CAS
No
Molecular Formula
C27H26BrF2NO5
Molecular Weight
562.400000
Exact Mass
561.096240
SMILES
CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)OCC(=O)C3=CC4=C(C=C3)C5=C(C4(F)F)C=C(C=C5)Br
InChI
InChI=1S/C27H26BrF2NO5/c1-25(2,3)36-24(34)31-14-26(8-9-26)12-21(31)23(33)35-13-22(32)15-4-6-17-18-7-5-16(28)11-20(18)27(29,30)19(17)10-15/h4-7,10-11,21H,8-9,12-14H2,1-3H3/t21-/m0/s1
InChIKey
OBNDCWOXZVJYLY-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
130.88
TPSA
72.91

LogP / Solubility

WLOGP
6.09
MLOGP
5.4
XLogP3
5.7
Consensus LogP
5.73
Log S (ESOL)
-7.14
Class (ESOL)
Insoluble
Log S (Ali)
-8.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.85
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)
-1.83

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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