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

• ChemBase编号: 330517
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(CC)C)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: CCC(CN1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCN1CCCC1=O)C
• InChI: InChI=1S/C22H33N3O5/c1-4-16(2)15-23-9-7-17-21(22(28)29-3)18(14-20(27)25(17)11-10-23)30-13-12-24-8-5-6-19(24)26/h14,16H,4-13,15H2,1-3H3
• InChIKey: SABSFZVMAREQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylbutyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methylbutyl)-7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-methylbutyl)-7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-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): -1.9694806
• LogD (pH = 7.4): -0.19541761
• Log P: 0.6823908
• 摩尔折射率: 115.8706 cm^3
• 极化性: 44.019764 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -0.45
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7