1'-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 578949
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(noc1CC(C)C)CN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC2(CC1)C(O)Cc1c2cccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)11-19-21-18(22-25-19)13-23-9-7-20(8-10-23)16-6-4-3-5-15(16)12-17(20)24/h3-6,14,17,24H,7-13H2,1-2H3
• InChIKey: XJVWQEAMURDJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2661862
• LogD (pH = 7.4): 3.1914368
• Log P: 3.2346766
• 摩尔折射率: 98.9599 cm^3
• 极化性: 37.576885 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 2.67
• LOG S: -2.96
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4