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

• ChemBase编号: 459395
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1nc(no1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C21H27FN4O/c1-13(2)21-23-18(27-24-21)12-26-11-17(14-3-5-16(22)6-4-14)20-19(26)15-7-9-25(20)10-8-15/h3-6,13,15,17,19-20H,7-12H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: LJHKWYPMNVJDRT-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61796105
• LogD (pH = 7.4): 2.4150915
• Log P: 3.685148
• 摩尔折射率: 103.6343 cm^3
• 极化性: 39.340813 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: 3.02
• LOG S: -3.47
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4