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

• ChemBase编号: 344611
• 分子式: C25H29F2N3O5
• 平均质量: 489.5116664
• 单一同位素质量: 489.20752748
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(c(cc1)F)F)CC2)OCCC1N(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCC2CCCN2C)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C25H29F2N3O5/c1-28-9-3-4-17(28)8-13-35-21-15-22(31)30-12-11-29(10-7-20(30)23(21)25(33)34-2)24(32)16-5-6-18(26)19(27)14-16/h5-6,14-15,17H,3-4,7-13H2,1-2H3
• InChIKey: ZVTRDLLOLYTYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,4-difluorobenzoyl)-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3,4-difluorobenzoyl)-9-[2-(1-methylpyrrolidin-2-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-difluorobenzoyl)-9-[2-(1-methyl-2-pyrrolidinyl)ethoxy]-7-oxo-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): -2.003003
• LogD (pH = 7.4): -0.9190949
• Log P: 1.4316186
• 摩尔折射率: 127.81 cm^3
• 极化性: 47.30699 Å^3
• 极化表面积: 79.39 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: 2.24
• LOG S: -3.85
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6