(2R,3R,6R)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 546251
• 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)c1ccc(cc1)C)N1CCC2CC1)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N4O/c1-3-18-22-23-19(26-18)13-25-12-17(15-6-4-14(2)5-7-15)21-20(25)16-8-10-24(21)11-9-16/h4-7,16-17,20-21H,3,8-13H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: CJXLYEVHKAOAQF-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-methylphenyl)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): -1.0381409
• LogD (pH = 7.4): 0.6425155
• Log P: 2.2432492
• 摩尔折射率: 104.0104 cm^3
• 极化性: 39.59994 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: 3.08
• LOG S: -3.39
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4