(2R,3S,6R)-5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 560314
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O/c1-2-18-22-17(23-26-18)12-25-11-16(13-3-5-15(21)6-4-13)20-19(25)14-7-9-24(20)10-8-14/h3-6,14,16,19-20H,2,7-12H2,1H3/t16-,19-,20-/m1/s1
• InChIKey: JRHUYMWQVWSXDW-NSISKUIASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.121565804
• LogD (pH = 7.4): 1.8935611
• Log P: 3.1484864
• 摩尔折射率: 99.0598 cm^3
• 极化性: 37.50446 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.08
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4