3-[4-cyclohexyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 523250
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CC(OCc2ccccn2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C23H28N4O4/c28-22-16-25(23(29)18-7-6-12-26(30)13-18)14-21(31-17-19-8-4-5-11-24-19)15-27(22)20-9-2-1-3-10-20/h4-8,11-13,20-21H,1-3,9-10,14-17H2
• InChIKey: NYDHXAGLHWNHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-cyclohexyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[4-cyclohexyl-3-oxo-6-(pyridin-2-ylmethoxy)-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate
• 别名: 1-cyclohexyl-4-[(1-oxido-3-pyridinyl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.390842
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1324699
• LogD (pH = 7.4): 0.14050792
• Log P: 0.14061144
• 摩尔折射率: 115.4778 cm^3
• 极化性: 43.996666 Å^3
• 极化表面积: 89.68 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: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.37
• 极化表面积: 89.68 Å^2
• 可自由旋转的化学键: 5