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

• ChemBase编号: 844333
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1ccccc1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C26H31N3O6/c1-34-26(33)25-20-11-13-28(23(31)10-9-19-6-3-2-4-7-19)14-15-29(20)24(32)18-21(25)35-17-16-27-12-5-8-22(27)30/h2-4,6-7,18H,5,8-17H2,1H3
• InChIKey: DDLHDFXNFUIVHB-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-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-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-(3-phenylpropanoyl)-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): 0.4993216
• LogD (pH = 7.4): 0.49932176
• Log P: 0.49932176
• 摩尔折射率: 131.1195 cm^3
• 极化性: 49.625774 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: 1.1
• LOG S: -2.32
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 8