methyl 3-[(3,4-dimethylphenyl)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: 692105
• 分子式: C26H33N3O5
• 平均质量: 467.55732
• 单一同位素质量: 467.24202117
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)C)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)C
• InChI: InChI=1S/C26H33N3O5/c1-17-5-6-19(11-18(17)2)15-28-8-7-21-25(26(32)33-4)22(13-24(31)29(21)10-9-28)34-16-20-12-23(30)27(3)14-20/h5-6,11,13,20H,7-10,12,14-16H2,1-4H3
• InChIKey: LGUQILYAQJIMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3,4-dimethylphenyl)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-[(3,4-dimethylphenyl)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-(3,4-dimethylbenzyl)-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): -0.95262647
• LogD (pH = 7.4): 0.7950747
• Log P: 1.4047878
• 摩尔折射率: 132.2296 cm^3
• 极化性: 49.752365 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: 1.76
• LOG S: -2.24
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6