(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-chlorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 692278
• Molecular Formular: C22H25ClN4OS
• Molecular Mass: 428.9781
• Monoisotopic Mass: 428.14376012
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(Cl)ccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H25ClN4OS/c1-14(2)24-21(28)20-11-17(13-27(20)12-15-6-5-7-16(23)10-15)29-22-25-18-8-3-4-9-19(18)26-22/h3-10,14,17,20H,11-13H2,1-2H3,(H,24,28)(H,25,26)/t17-,20-/m0/s1
• InChIKey: MEVQWOSBFDGJMC-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-chlorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(3-chlorophenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(3-chlorobenzyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.0954 cm^3
• Polarizability: 47.748375 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.435224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.928286
• LogD (pH = 7.4): 4.311815
• Log P: 4.4618816

供应商提供(Chembridge)

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 4.91
• LOG S: -5.06