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

• ChemBase编号: 824268
• 分子式: C22H25N3O6S
• 平均质量: 459.5154
• 单一同位素质量: 459.14640654
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC(=O)NC1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)C1CNC(=O)C1
• InChI: InChI=1S/C22H25N3O6S/c1-30-22(29)20-16-4-6-24(21(28)14-11-18(26)23-13-14)7-8-25(16)19(27)12-17(20)31-9-5-15-3-2-10-32-15/h2-3,10,12,14H,4-9,11,13H2,1H3,(H,23,26)
• InChIKey: ZOQZAQLLZKVTCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[(5-oxo-3-pyrrolidinyl)carbonyl]-9-[2-(2-thienyl)ethoxy]-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): -0.3037246
• LogD (pH = 7.4): -0.30372456
• Log P: -0.30372447
• 摩尔折射率: 118.679 cm^3
• 极化性: 44.61341 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: 1.58
• LOG S: -2.09
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6