(4aS,8aR)-6-[4-(trifluoromethyl)pyridin-2-yl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase编号: 643124
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: [C@]12(CN(c3cc(C(F)(F)F)ccn3)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2/c16-15(17,18)10-2-6-20-12(8-10)21-7-3-11-14(9-21,13(22)23)4-1-5-19-11/h2,6,8,11,19H,1,3-5,7,9H2,(H,22,23)/t11-,14+/m1/s1
• InChIKey: APRIYUIUJYAANE-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-(trifluoromethyl)pyridin-2-yl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC传统名: (4aS,8aR)-6-[4-(trifluoromethyl)pyridin-2-yl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• 别名: (4aS*,8aR*)-6-[4-(trifluoromethyl)-2-pyridinyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2881856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0119072
• LogD (pH = 7.4): -0.3788225
• Log P: -0.36479422
• 摩尔折射率: 78.1192 cm^3
• 极化性: 28.942337 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -5.63
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2