methyl 3-(2-cyclohexylacetyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 413810
• 分子式: C26H36N4O5
• 平均质量: 484.58784
• 单一同位素质量: 484.26857027
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1CCCCC1)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C26H36N4O5/c1-28-18-20(17-27-28)9-6-14-35-22-16-24(32)30-13-12-29(11-10-21(30)25(22)26(33)34-2)23(31)15-19-7-4-3-5-8-19/h16-19H,3-15H2,1-2H3
• InChIKey: KTPBQVIFRVRWQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-cyclohexylacetyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-cyclohexylacetyl)-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(cyclohexylacetyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9354138
• LogD (pH = 7.4): 1.9355366
• Log P: 1.9355382
• 摩尔折射率: 145.2603 cm^3
• 极化性: 50.58691 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.31
• LOG S: -5.61
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 8