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CAS 147959-98-6 2-Pyrrolidinecarboxamide, N-(2-benzoylphenyl)-1-(phenylmethyl)-, monohydrochloride, (2S)- molecular structure lightbox
CAS RN: 147959-98-6

2-Pyrrolidinecarboxamide, N-(2-benzoylphenyl)-1-(phenylmethyl)-, monohydrochloride, (2S)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250614 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS147959-98-6
  • Purity/Analytical Methods: >99.0%
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147959-98-6 / (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;hydrochloride

Standard CAS: 147959-98-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147959-98-6
Multi CAS
No
Molecular Formula
C25H25ClN2O2
Molecular Weight
420.900000
Exact Mass
420.160456
SMILES
C1C[C@H](N(C1)CC2=CC=CC=C2)C(=O)NC3=CC=CC=C3C(=O)C4=CC=CC=C4.Cl
InChI
InChI=1S/C25H24N2O2.ClH/c28-24(20-12-5-2-6-13-20)21-14-7-8-15-22(21)26-25(29)23-16-9-17-27(23)18-19-10-3-1-4-11-19;/h1-8,10-15,23H,9,16-18H2,(H,26,29);1H/t23-;/m0./s1
InChIKey
JKDDRPHJAVYMMQ-BQAIUKQQSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
122.07
TPSA
49.41

LogP / Solubility

WLOGP
4.94
MLOGP
4.38
XLogP3
4.94
Consensus LogP
4.75
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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