(2S)-1-[1-benzyl-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 386687
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1(c2c(C(=O)N3[C@H](C(=O)N)CCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCC[C@H]1C(=O)N)Cc1ccccc1)C)C
• InChI: InChI=1S/C25H29N5O3/c1-15(2)24(32)28-18-12-19(25(33)29-11-7-10-21(29)23(26)31)22-20(13-18)27-16(3)30(22)14-17-8-5-4-6-9-17/h4-6,8-9,12-13,15,21H,7,10-11,14H2,1-3H3,(H2,26,31)(H,28,32)/t21-/m0/s1
• InChIKey: JQJOHJKIVSHZCM-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[1-benzyl-2-methyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[3-benzyl-2-methyl-6-(2-methylpropanamido)-1,3-benzodiazole-4-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-{[1-benzyl-5-(isobutyrylamino)-2-methyl-1H-benzimidazol-7-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.315516
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1877334
• LogD (pH = 7.4): 2.3952472
• Log P: 2.3987372
• 摩尔折射率: 127.0478 cm^3
• 极化性: 48.848785 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -5.38
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5