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

• ChemBase编号: 431836
• 分子式: C25H26N4O2S2
• 平均质量: 478.62954
• 单一同位素质量: 478.14971809
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2sccc2)C1)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H26N4O2S2/c1-31-23-11-5-2-7-17(23)14-26-24(30)22-13-19(16-29(22)15-18-8-6-12-32-18)33-25-27-20-9-3-4-10-21(20)28-25/h2-12,19,22H,13-16H2,1H3,(H,26,30)(H,27,28)/t19-,22+/m1/s1
• InChIKey: WJPMZQZDZCSVOE-KNQAVFIVSA-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-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-[(2-methoxyphenyl)methyl]-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(2-methoxybenzyl)-1-(2-thienylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5647137
• LogD (pH = 7.4): 4.210965
• Log P: 4.5641375
• 摩尔折射率: 133.0889 cm^3
• 极化性: 52.962902 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.8
• LOG S: -5.02
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7