N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 646509
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H21N5O2/c1-24-17-8-3-2-7-16(17)23-18(24)11-22-20(27)14-10-19(26)25(12-14)13-15-6-4-5-9-21-15/h2-9,14H,10-13H2,1H3,(H,22,27)
• InChIKey: MHNDTSNSMFGQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.306597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22320338
• LogD (pH = 7.4): 0.33373263
• Log P: 0.3352986
• 摩尔折射率: 99.6397 cm^3
• 极化性: 39.67322 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.12
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5