(1R,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 618028
• 分子式: C13H17F3N4
• 平均质量: 286.2960896
• 单一同位素质量: 286.14053122
• SMILES: c1(N2C[C@@H]3N[C@H](C2)CC3)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N2)(F)F
• InChI: InChI=1S/C13H17F3N4/c14-13(15,16)5-3-9-4-6-17-12(19-9)20-7-10-1-2-11(8-20)18-10/h4,6,10-11,18H,1-3,5,7-8H2/t10-,11+
• InChIKey: DYACWFGPRNKOKS-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9033983
• LogD (pH = 7.4): 0.044795804
• Log P: 2.292605
• 摩尔折射率: 69.3364 cm^3
• 极化性: 25.559843 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -1.94
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3