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

• ChemBase编号: 599488
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)C)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)C1CC(=O)N(C1)Cc1ccncc1)C
• InChI: InChI=1S/C21H23N5O2/c1-14-3-4-17-18(9-14)24-19(23-17)13-25(2)21(28)16-10-20(27)26(12-16)11-15-5-7-22-8-6-15/h3-9,16H,10-13H2,1-2H3,(H,23,24)
• InChIKey: JXKXPUOZHNYHNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38563806
• LogD (pH = 7.4): 0.7607151
• Log P: 0.7672481
• 摩尔折射率: 105.2031 cm^3
• 极化性: 41.515285 Å^3
• 极化表面积: 82.19 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: 0.54
• LOG S: -1.11
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5