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

• ChemBase编号: 580250
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1(CC1)c1ccccc1)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)C1(CC1)c1ccccc1
• InChI: InChI=1S/C27H31N3O6/c1-28-16-18(14-22(28)31)17-36-21-15-23(32)30-13-12-29(11-8-20(30)24(21)25(33)35-2)26(34)27(9-10-27)19-6-4-3-5-7-19/h3-7,15,18H,8-14,16-17H2,1-2H3
• InChIKey: KZGAICSHBRCONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-(1-phenylcyclopropanecarbonyl)-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]-7-oxo-3-(1-phenylcyclopropanecarbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-3-[(1-phenylcyclopropyl)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): 0.34998062
• LogD (pH = 7.4): 0.34998074
• Log P: 0.34998074
• 摩尔折射率: 133.801 cm^3
• 极化性: 50.7395 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: 1.62
• LOG S: -2.84
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6