(4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 644728
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1([C@H]2[C@H](CN(c3ncccc3F)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)c1ncccc1F
• InChI: InChI=1S/C20H24FN3O2/c1-14-4-6-16(26-14)8-12-24-18-9-11-23(13-15(18)5-7-19(24)25)20-17(21)3-2-10-22-20/h2-4,6,10,15,18H,5,7-9,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: LWUUHYFGXZDGDC-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-fluoropyridin-2-yl)-1-[2-(5-methylfuran-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-fluoropyridin-2-yl)-1-[2-(5-methyl-2-furyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.1532934
• LogD (pH = 7.4): 2.1700644
• Log P: 2.1702828
• 摩尔折射率: 98.2406 cm^3
• 极化性: 36.65395 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 3.04
• LOG S: -4.4
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3