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

• ChemBase编号: 792759
• 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)Cc1cc(ccc1)C)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)Cc1cccc(c1)C
• InChI: InChI=1S/C26H31N3O6/c1-17-5-4-6-18(11-17)12-23(31)28-8-7-20-25(26(33)34-3)21(14-24(32)29(20)10-9-28)35-16-19-13-22(30)27(2)15-19/h4-6,11,14,19H,7-10,12-13,15-16H2,1-3H3
• InChIKey: LENKYFUEZUCEOO-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-(3-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-(3-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-[(3-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): 0.22812738
• LogD (pH = 7.4): 0.22812745
• Log P: 0.22812745
• 摩尔折射率: 131.5689 cm^3
• 极化性: 49.54967 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: 1.78
• LOG S: -3.04
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6