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

• ChemBase编号: 722113
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1c(C)cccc1)CC2)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C26H31N3O6/c1-17-6-4-5-7-19(17)13-23(31)28-9-8-20-25(26(33)34-3)21(14-24(32)29(20)11-10-28)35-16-18-12-22(30)27(2)15-18/h4-7,14,18H,8-13,15-16H2,1-3H3
• InChIKey: VOSWKXAZQBCJOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-[2-(2-methylphenyl)acetyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-[2-(2-methylphenyl)acetyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-3-[(2-methylphenyl)acetyl]-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): 0.22812735
• LogD (pH = 7.4): 0.22812743
• Log P: 0.22812745
• 摩尔折射率: 131.5689 cm^3
• 极化性: 49.549847 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.87
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6