methyl 3-(2,5-difluorobenzoyl)-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: 823894
• 分子式: C24H25F2N3O6
• 平均质量: 489.4686064
• 单一同位素质量: 489.17114198
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(ccc(c1)F)F)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C24H25F2N3O6/c1-34-24(33)22-18-6-8-28(23(32)16-13-15(25)4-5-17(16)26)9-10-29(18)21(31)14-19(22)35-12-11-27-7-2-3-20(27)30/h4-5,13-14H,2-3,6-12H2,1H3
• InChIKey: OQNYBWNSRKPGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,5-difluorobenzoyl)-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-(2,5-difluorobenzoyl)-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-(2,5-difluorobenzoyl)-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): 0.35999152
• LogD (pH = 7.4): 0.3599916
• Log P: 0.3599916
• 摩尔折射率: 122.8999 cm^3
• 极化性: 45.269817 Å^3
• 极化表面积: 96.46 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: 1.09
• LOG S: -2.74
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6