methyl 3-(2-cyclopentylacetyl)-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: 363986
• 分子式: C24H33N3O6
• 平均质量: 459.53532
• 单一同位素质量: 459.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1CCCC1)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H33N3O6/c1-32-24(31)23-18-8-10-26(21(29)15-17-5-2-3-6-17)11-12-27(18)22(30)16-19(23)33-14-13-25-9-4-7-20(25)28/h16-17H,2-15H2,1H3
• InChIKey: ZMGYEZQSINFSOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-cyclopentylacetyl)-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-(2-cyclopentylacetyl)-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-(cyclopentylacetyl)-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): 0.077947564
• LogD (pH = 7.4): 0.07794831
• Log P: 0.077948324
• 摩尔折射率: 122.9729 cm^3
• 极化性: 46.704338 Å^3
• 极化表面积: 96.46 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: 6
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.04
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 7