3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 513708
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)c2c[n+]([O-])ccc2)CCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H18N4O2/c1-12-5-2-7-14-16(12)20-17(19-14)15-8-4-10-22(15)18(23)13-6-3-9-21(24)11-13/h2-3,5-7,9,11,15H,4,8,10H2,1H3,(H,19,20)
• InChIKey: GQAGAAPPIDVGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: 4-methyl-2-{1-[(1-oxido-3-pyridinyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.903995
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80784404
• LogD (pH = 7.4): 1.0051982
• Log P: 1.0084817
• 摩尔折射率: 91.2628 cm^3
• 极化性: 35.029694 Å^3
• 极化表面积: 75.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.98
• 极化表面积: 75.93 Å^2
• 可自由旋转的化学键: 2