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

• ChemBase编号: 692363
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)C)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)Cc1cnn(c1)C
• InChI: InChI=1S/C20H28N4O2/c1-15-3-5-18(26-15)7-10-24-19-8-9-23(13-16-11-21-22(2)12-16)14-17(19)4-6-20(24)25/h3,5,11-12,17,19H,4,6-10,13-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: XLBRSJFNKKPWLO-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8276209
• LogD (pH = 7.4): -0.057366263
• Log P: 0.91200876
• 摩尔折射率: 112.8851 cm^3
• 极化性: 38.65684 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5