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

• ChemBase编号: 541918
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1nc(on1)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)(C)C
• InChI: InChI=1S/C22H30N4O/c1-22(2,3)21-23-18(24-27-21)14-26-13-17(15-7-5-4-6-8-15)20-19(26)16-9-11-25(20)12-10-16/h4-8,16-17,19-20H,9-14H2,1-3H3/t17-,19+,20+/m0/s1
• InChIKey: RSXCUJLAIACUAP-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-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): 0.9114074
• LogD (pH = 7.4): 2.6225595
• Log P: 4.1280913
• 摩尔折射率: 107.9189 cm^3
• 极化性: 41.520367 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: 3.32
• LOG S: -3.7
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4