(1R,5S,6S)-6-[3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 445647
• 分子式: C17H19F3N4
• 平均质量: 336.3547696
• 单一同位素质量: 336.15618129
• SMILES: c1([C@@H]2[C@@H]3[C@H]2CNC3)n(nc(n1)CCc1ccccc1)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1[C@@H]1[C@@H]2[C@H]1CNC2)CCc1ccccc1)(F)F
• InChI: InChI=1S/C17H19F3N4/c18-17(19,20)10-24-16(15-12-8-21-9-13(12)15)22-14(23-24)7-6-11-4-2-1-3-5-11/h1-5,12-13,15,21H,6-10H2/t12-,13+,15+
• InChIKey: GJJMQHXCHOSKNY-NHAGDIPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-[3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-[5-(2-phenylethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r*)-6-[3-(2-phenylethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3299987
• LogD (pH = 7.4): -0.035040136
• Log P: 3.0338445
• 摩尔折射率: 96.3442 cm^3
• 极化性: 31.41191 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.89
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6