(2R,3S,6R)-3-(3,5-difluorophenyl)-5-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 827352
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: N1(c2nc(on2)C(C)C)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1noc(n1)C(C)C
• InChI: InChI=1S/C20H24F2N4O/c1-11(2)19-23-20(24-27-19)26-10-16(13-7-14(21)9-15(22)8-13)18-17(26)12-3-5-25(18)6-4-12/h7-9,11-12,16-18H,3-6,10H2,1-2H3/t16-,17-,18-/m1/s1
• InChIKey: OEAOVEYRXWEUNO-KZNAEPCWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)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): 2.2523367
• LogD (pH = 7.4): 3.7839031
• Log P: 4.0270705
• 摩尔折射率: 100.1719 cm^3
• 极化性: 36.847626 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.36
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3