methyl 3-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 324415
• 分子式: C27H34N2O6
• 平均质量: 482.56866
• 单一同位素质量: 482.24168682
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H34N2O6/c1-18(13-19-7-8-22-23(14-19)34-17-33-22)16-28-10-9-21-26(27(31)32-2)24(35-20-5-3-4-6-20)15-25(30)29(21)12-11-28/h7-8,14-15,18,20H,3-6,9-13,16-17H2,1-2H3
• InChIKey: AZCIDYCCGHJHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-9-(cyclopentyloxy)-7-oxo-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6955476
• LogD (pH = 7.4): 2.4696333
• Log P: 3.3215883
• 摩尔折射率: 132.9601 cm^3
• 极化性: 51.09262 Å^3
• 极化表面积: 77.54 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: 4.25
• LOG S: -2.86
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 7