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

• ChemBase编号: 665245
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cn3)F)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: Fc1cnc(nc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccc(o1)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-2-4-16(26-13)6-9-24-17-7-8-23(12-14(17)3-5-18(24)25)19-21-10-15(20)11-22-19/h2,4,10-11,14,17H,3,5-9,12H2,1H3/t14-,17+/m0/s1
• InChIKey: SDDWLJZSVWOKLQ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-fluoropyrimidin-2-yl)-1-[2-(5-methyl-2-furyl)ethyl]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): 1.5487535
• LogD (pH = 7.4): 1.5487732
• Log P: 1.5487734
• 摩尔折射率: 96.6943 cm^3
• 极化性: 35.799232 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.77
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4