(4aS,8aR)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 393583
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cn(nc3)C)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H28N4O2/c1-3-9-22-16-8-10-21(13-15(16)5-7-18(22)24)17(23)6-4-14-11-19-20(2)12-14/h11-12,15-16H,3-10,13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NLKLJZORIHKQTF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-propyloctahydro-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): 0.5283241
• LogD (pH = 7.4): 0.5284267
• Log P: 0.528428
• 摩尔折射率: 104.1206 cm^3
• 极化性: 35.652115 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5