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

• ChemBase编号: 394974
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: n1(c2c(C(=O)N3[C@H](C(=O)OC)CCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C
• InChI: InChI=1S/C26H30N4O4/c1-16(2)24(31)28-19-13-20(25(32)29-12-8-11-22(29)26(33)34-4)23-21(14-19)27-17(3)30(23)15-18-9-6-5-7-10-18/h5-7,9-10,13-14,16,22H,8,11-12,15H2,1-4H3,(H,28,31)/t22-/m0/s1
• InChIKey: JOUVQDSNPZMFQS-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1408987
• LogD (pH = 7.4): 3.348091
• Log P: 3.351574
• 摩尔折射率: 129.9947 cm^3
• 极化性: 50.247913 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.13
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5