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

• ChemBase编号: 648979
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc2c(n1C)cccc2)CN(C(=O)C1CN(C(=O)C1)Cc1cnccc1)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-24(14-19-23-17-7-3-4-8-18(17)25(19)2)21(28)16-10-20(27)26(13-16)12-15-6-5-9-22-11-15/h3-9,11,16H,10,12-14H2,1-2H3
• InChIKey: JQBRLIJUEDPORU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31190977
• LogD (pH = 7.4): 0.4751725
• Log P: 0.47750276
• 摩尔折射率: 105.0586 cm^3
• 极化性: 41.51423 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.6
• LOG S: -1.16
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5