methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 650696
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccc(C(=O)OC)cc1)C(=O)NC1CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H26N4O3S/c1-31-23(30)16-8-6-15(7-9-16)13-28-14-18(12-21(28)22(29)25-17-10-11-17)32-24-26-19-4-2-3-5-20(19)27-24/h2-9,17-18,21H,10-14H2,1H3,(H,25,29)(H,26,27)/t18-,21+/m1/s1
• InChIKey: HJIWXASTZOZLRK-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-({(2S,4R)-4-(1H-benzimidazol-2-ylthio)-2-[(cyclopropylamino)carbonyl]-1-pyrrolidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 10.4354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.726808
• LogD (pH = 7.4): 3.2908115
• Log P: 3.5534956
• 摩尔折射率: 124.3597 cm^3
• 极化性: 49.57169 Å^3
• 极化表面积: 87.32 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: 5
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.25
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7