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

• ChemBase编号: 439196
• 分子式: C26H32FN3O5
• 平均质量: 485.5477832
• 单一同位素质量: 485.23259936
• SMILES: c12c(c(cc(=O)n1CCN(C1CCN(C(=O)C)CC1)CC2)OCCc1c(F)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(CC2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H32FN3O5/c1-18(31)28-11-7-20(8-12-28)29-13-9-22-25(26(33)34-2)23(17-24(32)30(22)15-14-29)35-16-10-19-5-3-4-6-21(19)27/h3-6,17,20H,7-16H2,1-2H3
• InChIKey: ROQQGGULBQUFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-acetylpiperidin-4-yl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1-acetylpiperidin-4-yl)-9-[2-(2-fluorophenyl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-acetyl-4-piperidinyl)-9-[2-(2-fluorophenyl)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): -1.2194955
• LogD (pH = 7.4): 0.47622478
• Log P: 0.93051386
• 摩尔折射率: 131.6461 cm^3
• 极化性: 49.534477 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: 1.15
• LOG S: -2.8
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6