methyl 3-[2-(2-methylphenyl)acetyl]-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: 530090
• 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)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C26H31N3O6/c1-18-6-3-4-7-19(18)16-23(31)28-11-9-20-25(26(33)34-2)21(17-24(32)29(20)13-12-28)35-15-14-27-10-5-8-22(27)30/h3-4,6-7,17H,5,8-16H2,1-2H3
• InChIKey: RUCNCWPQYSNYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-methylphenyl)acetyl]-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-(2-methylphenyl)acetyl]-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-[(2-methylphenyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5681744
• LogD (pH = 7.4): 0.5681745
• Log P: 0.5681745
• 摩尔折射率: 131.5597 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.39
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7