CAS RN: 156517-64-5
(3S,4S)-(-)-1-BENZYL-3,4-BIS(DIPHENYLPHOSPHINO)PYRROLIDINE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS156517-64-5
- Purity/Analytical Methods: >99.0%
156517-64-5 / [(3S,4S)-1-benzyl-4-diphenylphosphanylpyrrolidin-3-yl]-diphenylphosphane
Basic Information
CAS
156517-64-5
Multi CAS
No
Molecular Formula
C35H33NP2
Molecular Weight
529.600000
Exact Mass
529.208824
SMILES
C1[C@@H]([C@H](CN1CC2=CC=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)P(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C35H33NP2/c1-6-16-29(17-7-1)26-36-27-34(37(30-18-8-2-9-19-30)31-20-10-3-11-21-31)35(28-36)38(32-22-12-4-13-23-32)33-24-14-5-15-25-33/h1-25,34-35H,26-28H2/t34-,35-/m0/s1
InChIKey
GYKMEKRMASHMIH-PXLJZGITSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
30
Fraction Csp3
0.14
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
167.44
TPSA
3.24
LogP / Solubility
WLOGP
6.51
MLOGP
5.76
XLogP3
7.3
Consensus LogP
6.52
Log S (ESOL)
-7.28
Class (ESOL)
Insoluble
Log S (Ali)
-8.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.46
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)
-1.33
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
6.5
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