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

• ChemBase编号: 855194
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(c2nc(on2)CCC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: CCCc1onc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H28N4O2/c1-3-4-18-22-21(23-27-18)25-13-17(14-5-7-16(26-2)8-6-14)20-19(25)15-9-11-24(20)12-10-15/h5-8,15,17,19-20H,3-4,9-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: ADJZTBUIFLUAPV-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(5-propyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(5-propyl-1,2,4-oxadiazol-3-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(5-propyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8039075
• LogD (pH = 7.4): 2.5773375
• Log P: 3.4855778
• 摩尔折射率: 106.2288 cm^3
• 极化性: 39.965176 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.29
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5