4-[10-(methoxycarbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-3-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 385387
• 分子式: C26H27N3O6
• 平均质量: 477.50908
• 单一同位素质量: 477.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc[n+]([O-])cc1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C26H27N3O6/c1-34-26(32)24-21-11-12-27(25(31)20-9-13-28(33)14-10-20)15-16-29(21)23(30)18-22(24)35-17-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,13-14,18H,5,8,11-12,15-17H2,1H3
• InChIKey: JNOOBPJOYATDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[10-(methoxycarbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-3-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[10-(methoxycarbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-3-carbonyl]pyridin-1-ium-1-olate
• 别名: methyl 3-(1-oxidoisonicotinoyl)-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5819153
• LogD (pH = 7.4): 0.5819195
• Log P: 0.58191955
• 摩尔折射率: 132.4055 cm^3
• 极化性: 48.8013 Å^3
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.37
• LOG S: -5.4
• 极化表面积: 104.78 Å^2
• 可自由旋转的化学键: 7