methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 559379
• 分子式: C24H26FN3O6
• 平均质量: 471.4781432
• 单一同位素质量: 471.18056379
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC(=O)NC1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)C1CNC(=O)C1
• InChI: InChI=1S/C24H26FN3O6/c1-33-24(32)22-18-6-8-27(23(31)16-12-20(29)26-14-16)9-10-28(18)21(30)13-19(22)34-11-7-15-4-2-3-5-17(15)25/h2-5,13,16H,6-12,14H2,1H3,(H,26,29)
• InChIKey: UYGJLBXWSGIMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(5-oxo-3-pyrrolidinyl)carbonyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 13.944142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07390403
• LogD (pH = 7.4): -0.073904
• Log P: -0.07390389
• 摩尔折射率: 121.8951 cm^3
• 极化性: 45.626896 Å^3
• 极化表面积: 105.25 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: 1
• Log P: 2.08
• LOG S: -2.4
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6