methyl 3-[(2,4-difluorophenyl)methyl]-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: 315475
• 分子式: C24H27F2N3O5
• 平均质量: 475.4850864
• 单一同位素质量: 475.19187742
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)F)F)CC2)OCCN1C(=O)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H27F2N3O5/c1-33-24(32)23-19-6-8-27(15-16-4-5-17(25)13-18(16)26)9-10-29(19)22(31)14-20(23)34-12-11-28-7-2-3-21(28)30/h4-5,13-14H,2-3,6-12,15H2,1H3
• InChIKey: DYDYZIZQGJOHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,4-difluorophenyl)methyl]-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-[(2,4-difluorophenyl)methyl]-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-(2,4-difluorobenzyl)-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

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.34
• 极化表面积: 81.08 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0265032
• LogD (pH = 7.4): 0.9592237
• Log P: 1.0033959
• 摩尔折射率: 122.5708 cm^3
• 极化性: 45.687206 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8