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

• ChemBase编号: 374467
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: C1(C(C1C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCCc1ccncc1)C(=O)OC)(C)C)(C)C
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C27H35N3O5/c1-26(2)23(27(26,3)4)24(32)29-13-10-19-22(25(33)34-5)20(17-21(31)30(19)15-14-29)35-16-6-7-18-8-11-28-12-9-18/h8-9,11-12,17,23H,6-7,10,13-16H2,1-5H3
• InChIKey: CGKBXGJQPPQHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[3-(pyridin-4-yl)propoxy]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[3-(pyridin-4-yl)propoxy]-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[3-(4-pyridinyl)propoxy]-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-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): 1.595848
• LogD (pH = 7.4): 1.9341657
• Log P: 1.9418306
• 摩尔折射率: 133.8693 cm^3
• 极化性: 51.094955 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.67
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7