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

• ChemBase编号: 561389
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-14(2)21-22-18(26-23-21)13-25-12-17(15-6-4-3-5-7-15)20-19(25)16-8-10-24(20)11-9-16/h3-7,14,16-17,19-20H,8-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: KTMOVSMUFIZGDL-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-phenyl-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)-5-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3-isopropyl-1,2,4-oxadiazol-5-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): 0.26096463
• LogD (pH = 7.4): 2.0180194
• Log P: 3.5381773
• 摩尔折射率: 103.4179 cm^3
• 极化性: 39.67745 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: 2.97
• LOG S: -3.3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4