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

• ChemBase编号: 622345
• 分子式: C26H33N3O6
• 平均质量: 483.55672
• 单一同位素质量: 483.23693579
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)OC)C)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H33N3O6/c1-17-11-18(5-6-21(17)33-3)15-28-8-7-20-25(26(32)34-4)22(13-24(31)29(20)10-9-28)35-16-19-12-23(30)27(2)14-19/h5-6,11,13,19H,7-10,12,14-16H2,1-4H3
• InChIKey: WFEJSIBIVOSORV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(4-methoxy-3-methylphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-methoxy-3-methylphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-methoxy-3-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3413405
• LogD (pH = 7.4): 0.3288118
• Log P: 0.73369515
• 摩尔折射率: 133.6516 cm^3
• 极化性: 50.52589 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: 1.23
• LOG S: -1.73
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6