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

• ChemBase编号: 343077
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1C[C@H](C[C@H]1C(=O)NC(C)C)Sc1nc3c([nH]1)cccc3)cccc2
• InChI: InChI=1S/C27H30N4O2S/c1-17(2)28-26(32)24-14-19(34-27-29-22-10-6-7-11-23(22)30-27)15-31(24)16-21-20-9-5-4-8-18(20)12-13-25(21)33-3/h4-13,17,19,24H,14-16H2,1-3H3,(H,28,32)(H,29,30)/t19-,24-/m0/s1
• InChIKey: WFYYCUDTNXYNLU-CYFREDJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-isopropyl-1-[(2-methoxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(1H-benzimidazol-2-ylthio)-N-isopropyl-1-[(2-methoxy-1-naphthyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.436367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3030908
• LogD (pH = 7.4): 4.064307
• Log P: 4.6896424
• 摩尔折射率: 137.204 cm^3
• 极化性: 55.96794 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.29
• LOG S: -5.53
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5