(4aS,8aR)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 451934
• 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)CCc3c([nH]nc3C)C)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H30N4O2/c1-4-10-23-17-9-11-22(12-15(17)5-7-19(23)25)18(24)8-6-16-13(2)20-21-14(16)3/h15,17H,4-12H2,1-3H3,(H,20,21)/t15-,17+/m0/s1
• InChIKey: PXBLUMLUNIPEKT-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7322561
• LogD (pH = 7.4): 0.7356401
• Log P: 0.73568344
• 摩尔折射率: 98.6458 cm^3
• 极化性: 37.412502 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5