(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 781344
• Molecular Formular: C28H30N4O2S
• Molecular Mass: 486.6284
• Monoisotopic Mass: 486.20894722
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(ccc1)C)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C28H30N4O2S/c1-19-8-7-9-20(14-19)17-32-18-22(35-28-30-23-11-4-5-12-24(23)31-28)15-25(32)27(33)29-16-21-10-3-6-13-26(21)34-2/h3-14,22,25H,15-18H2,1-2H3,(H,29,33)(H,30,31)/t22-,25+/m1/s1
• InChIKey: CPOAVFLAUPXOJS-RDGATRHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(2-methoxybenzyl)-1-(3-methylbenzyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0069888
• LogD (pH = 7.4): 4.711678
• Log P: 5.164677
• Molar Refractivity: 141.2402 cm^3
• Polarizability: 56.10789 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.65
• LOG S: -5.88
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7