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

• ChemBase编号: 720552
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)C)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H28N4O/c1-3-4-8-21-16-7-9-20(12-14-10-18-19(2)11-14)13-15(16)5-6-17(21)22/h10-11,15-16H,3-9,12-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: YMDNVJKELKEZRX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[(1-methyl-1H-pyrazol-4-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[(1-methylpyrazol-4-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-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): -1.5479629
• LogD (pH = 7.4): 0.2222918
• Log P: 1.191667
• 摩尔折射率: 99.7401 cm^3
• 极化性: 34.110493 Å^3
• 极化表面积: 41.37 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: 1.39
• LOG S: -2.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5