3-(3-fluorophenyl)-6-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 524902
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)CN1C(=O)OCC1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C26H31FN4O4/c27-21-6-4-5-19(15-21)22-16-20-17-29(24(32)18-30-13-14-35-26(30)34)10-7-23(20)31(25(22)33)12-11-28-8-2-1-3-9-28/h4-6,15-16H,1-3,7-14,17-18H2
• InChIKey: GKWHKQSDMLUKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-6-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-6-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(3-fluorophenyl)-6-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.337355
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5415149
• LogD (pH = 7.4): 0.23244162
• Log P: 1.1184279
• 摩尔折射率: 131.148 cm^3
• 极化性: 49.38256 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.85
• 极化表面积: 75.09 Å^2
• 可自由旋转的化学键: 6