methyl 2-{1-[(1-methyl-1H-1,3-benzodiazol-5-yl)carbamoyl]pyrrolidin-3-yl}acetate

• ChemBase编号: 863768
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc2ncn(c2cc1)C
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C16H20N4O3/c1-19-10-17-13-8-12(3-4-14(13)19)18-16(22)20-6-5-11(9-20)7-15(21)23-2/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,18,22)
• InChIKey: QRJCOUUZSSUGCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[(1-methyl-1H-1,3-benzodiazol-5-yl)carbamoyl]pyrrolidin-3-yl}acetate
• IUPAC传统名: methyl 2-{1-[(1-methyl-1,3-benzodiazol-5-yl)carbamoyl]pyrrolidin-3-yl}acetate
• 别名: methyl (1-{[(1-methyl-1H-benzimidazol-5-yl)amino]carbonyl}pyrrolidin-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 12.880762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58548594
• LogD (pH = 7.4): 0.8698219
• Log P: 0.87568825
• 摩尔折射率: 86.2464 cm^3
• 极化性: 33.512684 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.87
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4