methyl (2S)-1-{7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 692521
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)C)c2)CCc2ncccc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1
• InChI: InChI=1S/C23H25N5O4/c1-15(29)26-19-13-16(22(30)28-10-5-7-20(28)23(31)32-2)12-18-21(19)27(14-25-18)11-8-17-6-3-4-9-24-17/h3-4,6,9,12-14,20H,5,7-8,10-11H2,1-2H3,(H,26,29)/t20-/m0/s1
• InChIKey: TYIHLTUFEQLYHJ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{7-acetamido-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-({7-(acetylamino)-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazol-5-yl}carbonyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 12.448421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7630615
• LogD (pH = 7.4): 1.0804791
• Log P: 1.0857993
• 摩尔折射率: 118.3729 cm^3
• 极化性: 45.685158 Å^3
• 极化表面积: 106.42 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: 7
• 质子供体: 1
• Log P: 1.48
• LOG S: -5.03
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 6