(4aS,8aS)-2-[4-(trifluoromethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 403771
• 分子式: C14H18F3N3O
• 平均质量: 301.3074296
• 单一同位素质量: 301.14019687
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O[C@@]12CCNC[C@H]2CN(CC1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O/c15-14(16,17)10-1-4-19-12(7-10)20-6-3-13(21)2-5-18-8-11(13)9-20/h1,4,7,11,18,21H,2-3,5-6,8-9H2/t11-,13-/m0/s1
• InChIKey: CVDGDOLKMPBQLY-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[4-(trifluoromethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[4-(trifluoromethyl)pyridin-2-yl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[4-(trifluoromethyl)pyridin-2-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.737126
• LogD (pH = 7.4): -1.0607085
• Log P: 1.0956091
• 摩尔折射率: 73.5436 cm^3
• 极化性: 27.126581 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.86
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2