methyl 3-[3-(4-methylphenyl)propanoyl]-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: 830166
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1ccc(cc1)C)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C27H33N3O6/c1-19-5-7-20(8-6-19)9-10-24(32)29-13-11-21-26(27(34)35-2)22(18-25(33)30(21)15-14-29)36-17-16-28-12-3-4-23(28)31/h5-8,18H,3-4,9-17H2,1-2H3
• InChIKey: VCTACXGPBLHEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[3-(4-methylphenyl)propanoyl]-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-[3-(4-methylphenyl)propanoyl]-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-[3-(4-methylphenyl)propanoyl]-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): 1.012743
• LogD (pH = 7.4): 1.0127431
• Log P: 1.0127431
• 摩尔折射率: 136.1607 cm^3
• 极化性: 51.385094 Å^3
• 极化表面积: 96.46 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: 1.6
• LOG S: -2.92
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 8