(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 525475
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cn3)F)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: Fc1cnc(nc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C20H23FN4O/c21-17-12-22-20(23-13-17)24-10-9-18-16(14-24)6-7-19(26)25(18)11-8-15-4-2-1-3-5-15/h1-5,12-13,16,18H,6-11,14H2/t16-,18+/m0/s1
• InChIKey: CVZPOVLVOBGGPY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-fluoropyrimidin-2-yl)-1-(2-phenylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.517647
• LogD (pH = 7.4): 2.5176666
• Log P: 2.5176668
• 摩尔折射率: 99.0433 cm^3
• 极化性: 37.110405 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4