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

• ChemBase编号: 597266
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(cc1)C)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H31N3O5/c1-17-4-6-18(7-5-17)15-27-9-8-20-24(25(31)32-3)21(13-23(30)28(20)11-10-27)33-16-19-12-22(29)26(2)14-19/h4-7,13,19H,8-12,14-16H2,1-3H3
• InChIKey: QCOAGSMHTNEUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-[(4-methylphenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-[(4-methylphenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methylbenzyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-7-oxo-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): -1.3661993
• LogD (pH = 7.4): 0.35989577
• Log P: 0.8913664
• 摩尔折射率: 127.1884 cm^3
• 极化性: 47.990974 Å^3
• 极化表面积: 79.39 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: 0
• Log P: 1.31
• LOG S: -1.87
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6