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

• ChemBase编号: 442656
• 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)CCCc1ccccc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C27H33N3O6/c1-35-27(34)26-21-12-14-29(23(31)10-5-9-20-7-3-2-4-8-20)15-16-30(21)25(33)19-22(26)36-18-17-28-13-6-11-24(28)32/h2-4,7-8,19H,5-6,9-18H2,1H3
• InChIKey: QVLBXDSSCAGMQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(4-phenylbutanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-(4-phenylbutanoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-3-(4-phenylbutanoyl)-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): 0.9438902
• LogD (pH = 7.4): 0.94389045
• Log P: 0.94389045
• 摩尔折射率: 135.7205 cm^3
• 极化性: 51.46033 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.77
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 9