(2R,3S,6R)-3-phenyl-5-(4,4,4-trifluorobutyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 411732
• 分子式: C19H25F3N2
• 平均质量: 338.4104096
• 单一同位素质量: 338.19698347
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)CCCC(F)(F)F
• Canonical SMILES: FC(CCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)(F)F
• InChI: InChI=1S/C19H25F3N2/c20-19(21,22)9-4-10-24-13-16(14-5-2-1-3-6-14)18-17(24)15-7-11-23(18)12-8-15/h1-3,5-6,15-18H,4,7-13H2/t16-,17-,18-/m1/s1
• InChIKey: ZJKYACFVMNFLNS-KZNAEPCWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-phenyl-5-(4,4,4-trifluorobutyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-phenyl-5-(4,4,4-trifluorobutyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-phenyl-5-(4,4,4-trifluorobutyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.18528806
• LogD (pH = 7.4): 1.1902261
• Log P: 3.6412084
• 摩尔折射率: 89.6933 cm^3
• 极化性: 34.175953 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.57
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5