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

• ChemBase编号: 713899
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cn(nc3)C)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-4-10-23-17-9-11-22(14-16(17)6-8-19(23)25)18(24)7-5-15-12-20-21(2)13-15/h12-13,16-17H,3-11,14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: MRXRVHDFEIFWJU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]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): 0.97289276
• LogD (pH = 7.4): 0.97299534
• Log P: 0.97299665
• 摩尔折射率: 108.7216 cm^3
• 极化性: 37.489532 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.08
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6