N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 793633
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)CC(C(=O)NCc2nc3c([nH]2)cccc3C)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H21N5O2/c1-13-4-2-6-16-19(13)24-17(23-16)10-22-20(27)15-8-18(26)25(12-15)11-14-5-3-7-21-9-14/h2-7,9,15H,8,10-12H2,1H3,(H,22,27)(H,23,24)
• InChIKey: QOBVRLYLELPIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.968748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23992234
• LogD (pH = 7.4): 0.538617
• Log P: 0.543572
• 摩尔折射率: 100.3064 cm^3
• 极化性: 39.67537 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.23
• LOG S: -2.06
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5