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

• ChemBase编号: 586234
• 分子式: C26H31N3O7
• 平均质量: 497.54024
• 单一同位素质量: 497.21620035
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(c1ccccc1)OC)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCN1CCCC1=O)c1ccccc1
• InChI: InChI=1S/C26H31N3O7/c1-34-24(18-7-4-3-5-8-18)25(32)28-12-10-19-23(26(33)35-2)20(17-22(31)29(19)14-13-28)36-16-15-27-11-6-9-21(27)30/h3-5,7-8,17,24H,6,9-16H2,1-2H3
• InChIKey: HKQLMTAYMCAADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxy-2-phenylacetyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methoxy-2-phenylacetyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[methoxy(phenyl)acetyl]-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.017278887
• LogD (pH = 7.4): -0.017278852
• Log P: -0.017278852
• 摩尔折射率: 132.6079 cm^3
• 极化性: 50.34478 Å^3
• 极化表面积: 105.69 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: 2.19
• LOG S: -1.66
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 7