(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-fluoropyrimidin-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 724716
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cn3)F)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: Fc1cnc(nc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1
• InChI: InChI=1S/C20H27FN4O/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/h4,12-13,16,18H,1-3,5-11,14H2/t16-,18+/m0/s1
• InChIKey: ICFLLHGSRGNLPP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-fluoropyrimidin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-fluoropyrimidin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(5-fluoropyrimidin-2-yl)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): 2.5798311
• LogD (pH = 7.4): 2.5798512
• Log P: 2.5798514
• 摩尔折射率: 100.9487 cm^3
• 极化性: 37.60383 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: 4.57
• LOG S: -5.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4