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

• ChemBase编号: 781344
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(2-methoxybenzyl)-1-(3-methylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0069888
• LogD (pH = 7.4): 4.711678
• Log P: 5.164677
• 摩尔折射率: 141.2402 cm^3
• 极化性: 56.10789 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.65
• LOG S: -5.88
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7