N-(2H-1,3-benzodioxol-5-ylmethyl)-3-cyclopentanecarbonyl-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 854667
• 分子式: C25H29N3O6
• 平均质量: 467.51426
• 单一同位素质量: 467.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CCCC1)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)C1CCCC1
• InChI: InChI=1S/C25H29N3O6/c1-32-21-13-22(29)28-11-10-27(25(31)17-4-2-3-5-17)9-8-18(28)23(21)24(30)26-14-16-6-7-19-20(12-16)34-15-33-19/h6-7,12-13,17H,2-5,8-11,14-15H2,1H3,(H,26,30)
• InChIKey: PRWOTRPOMGHTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-cyclopentanecarbonyl-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-cyclopentanecarbonyl-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopentylcarbonyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.709156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8020162
• LogD (pH = 7.4): 0.8020176
• Log P: 0.8020177
• 摩尔折射率: 125.5415 cm^3
• 极化性: 47.65069 Å^3
• 极化表面积: 97.41 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: 1
• Log P: 1.37
• LOG S: -3.92
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4