(4aS,8aS)-2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 848323
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCNC3)O)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: Cc1nc(cc(c1)C(F)(F)F)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C15H20F3N3O/c1-10-6-11(15(16,17)18)7-13(20-10)21-5-3-14(22)2-4-19-8-12(14)9-21/h6-7,12,19,22H,2-5,8-9H2,1H3/t12-,14-/m0/s1
• InChIKey: YRTSZHMYNZDNDV-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[6-methyl-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): -3.2509005
• LogD (pH = 7.4): -1.0217597
• Log P: 1.2269793
• 摩尔折射率: 78.1351 cm^3
• 极化性: 28.870125 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: 2.18
• LOG S: -2.35
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 2