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

• ChemBase编号: 459853
• 分子式: C15H22F3N5O
• 平均质量: 345.3632896
• 单一同位素质量: 345.17764501
• SMILES: n1c(nc(C(F)(F)F)cc1N1C[C@H]2[C@@](CC1)(CCNC2)O)N(C)C
• Canonical SMILES: CN(c1nc(cc(n1)C(F)(F)F)N1CC[C@@]2([C@H](C1)CNCC2)O)C
• InChI: InChI=1S/C15H22F3N5O/c1-22(2)13-20-11(15(16,17)18)7-12(21-13)23-6-4-14(24)3-5-19-8-10(14)9-23/h7,10,19,24H,3-6,8-9H2,1-2H3/t10-,14-/m0/s1
• InChIKey: ZCYACZNUGXHSDS-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[2-(dimethylamino)-6-(trifluoromethyl)-4-pyrimidinyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.389672
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6363015
• LogD (pH = 7.4): -0.57311577
• Log P: 1.5624514
• 摩尔折射率: 86.3674 cm^3
• 极化性: 31.111149 Å^3
• 极化表面积: 64.52 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: 2.69
• LOG S: -3.01
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3