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

• ChemBase编号: 416392
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: C1(C(C1C(=O)N1CCc2c(c(cc(=O)n2CC1)OCc1cnccc1)C(=O)OC)(C)C)(C)C
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C25H31N3O5/c1-24(2)21(25(24,3)4)22(30)27-10-8-17-20(23(31)32-5)18(13-19(29)28(17)12-11-27)33-15-16-7-6-9-26-14-16/h6-7,9,13-14,21H,8,10-12,15H2,1-5H3
• InChIKey: LEBDWAZJECYEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-3-ylmethoxy)-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-(pyridin-3-ylmethoxy)-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-pyridinylmethoxy)-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): 1.1488608
• LogD (pH = 7.4): 1.2077816
• Log P: 1.2086008
• 摩尔折射率: 124.5133 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: 2.52
• LOG S: -3.68
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5