methyl 3-(1-methylcyclohexanecarbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 426458
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1(C)CCCCC1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C25H31N3O5/c1-25(9-4-3-5-10-25)24(31)27-12-8-19-22(23(30)32-2)20(15-21(29)28(19)14-13-27)33-17-18-7-6-11-26-16-18/h6-7,11,15-16H,3-5,8-10,12-14,17H2,1-2H3
• InChIKey: MIJJNNBUKWEROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-methylcyclohexanecarbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1-methylcyclohexanecarbonyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-methylcyclohexyl)carbonyl]-7-oxo-9-(3-pyridinylmethoxy)-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): 1.8644457
• LogD (pH = 7.4): 1.9233694
• Log P: 1.9241886
• 摩尔折射率: 124.7699 cm^3
• 极化性: 47.493473 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5