(4aS,8aR)-6-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 674348
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [C@]12(CN(C(=O)CCn3nc(c(c3C)C)C)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: O=C(N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H28N4O3/c1-12-13(2)20-22(14(12)3)10-6-16(23)21-9-5-15-18(11-21,17(24)25)7-4-8-19-15/h15,19H,4-11H2,1-3H3,(H,24,25)/t15-,18+/m1/s1
• InChIKey: ZZZSNTHTMKNQER-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[3-(trimethylpyrazol-1-yl)propanoyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8912559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.096599
• LogD (pH = 7.4): -2.0929828
• Log P: -2.0927622
• 摩尔折射率: 105.6457 cm^3
• 极化性: 36.35114 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.21
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4