methyl 3-(2-methylpropyl)-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: 733337
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CC(C)C)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)CC(C)C
• InChI: InChI=1S/C21H31N3O5/c1-15(2)14-22-8-6-16-20(21(27)28-3)17(13-19(26)24(16)10-9-22)29-12-11-23-7-4-5-18(23)25/h13,15H,4-12,14H2,1-3H3
• InChIKey: JTNYPGPCPSIXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylpropyl)-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-methylpropyl)-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-isobutyl-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): -2.2333577
• LogD (pH = 7.4): -0.46874774
• Log P: 0.23782213
• 摩尔折射率: 111.2696 cm^3
• 极化性: 42.185444 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -0.11
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6