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

• ChemBase编号: 665540
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(c2nc(on2)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CC(c1onc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O/c1-13(2)19-21-20(22-25-19)24-12-16(14-6-4-3-5-7-14)18-17(24)15-8-10-23(18)11-9-15/h3-7,13,15-18H,8-12H2,1-2H3/t16-,17+,18+/m0/s1
• InChIKey: DRHMZBISGZIERZ-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-phenyl-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,3R,6R)-5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-phenyloctahydro-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): 0.9429898
• LogD (pH = 7.4): 2.707106
• Log P: 3.7416668
• 摩尔折射率: 99.7391 cm^3
• 极化性: 37.442795 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: 2.72
• LOG S: -2.98
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3