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

• ChemBase编号: 362841
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC1CCCCC1)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C27H35N3O5/c1-34-27(33)26-22-12-15-29(24(31)11-10-20-7-3-2-4-8-20)16-17-30(22)25(32)19-23(26)35-18-13-21-9-5-6-14-28-21/h5-6,9,14,19-20H,2-4,7-8,10-13,15-18H2,1H3
• InChIKey: MEYCTWFPTCMZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-cyclohexylpropanoyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-cyclohexylpropanoyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-cyclohexylpropanoyl)-7-oxo-9-[2-(2-pyridinyl)ethoxy]-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): 2.131874
• LogD (pH = 7.4): 2.3168194
• Log P: 2.3198292
• 摩尔折射率: 133.6222 cm^3
• 极化性: 51.09575 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.38
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8