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

• ChemBase编号: 489715
• 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)[C@H]1NC(=O)CC1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C24H26FN3O6/c1-33-24(32)22-18-8-10-27(23(31)17-6-7-20(29)26-17)11-12-28(18)21(30)14-19(22)34-13-9-15-4-2-3-5-16(15)25/h2-5,14,17H,6-13H2,1H3,(H,26,29)/t17-/m0/s1
• InChIKey: AMKAGJOUNUUGLC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[2-(2-fluorophenyl)ethoxy]-7-oxo-3-[(2S)-5-oxopyrrolidine-2-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-[(2S)-5-oxopyrrolidine-2-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-L-prolyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 10.972629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23738243
• LogD (pH = 7.4): 0.23728082
• Log P: 0.23738374
• 摩尔折射率: 121.6391 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: 1.21
• LOG S: -2.88
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6