CAS RN: 1821739-17-6
3-Pyrrolidinecarboxylic acid, 4-phenyl-1-(phenylmethyl)-, (3S,4R)-
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.20260606 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1821739-17-6
- Purity/Analytical Methods: >99.0%
1821739-17-6 / (3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
Basic Information
CAS
1821739-17-6
Multi CAS
No
Molecular Formula
C18H19NO2
Molecular Weight
281.300000
Exact Mass
281.141579
SMILES
C1[C@H]([C@@H](CN1CC2=CC=CC=C2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H19NO2/c20-18(21)17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,21)/t16-,17+/m0/s1
InChIKey
IMROELKPEBZHGE-DLBZAZTESA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.03
TPSA
40.54
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
0.5
Consensus LogP
2.04
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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