1'-(5-ethyl-1,3,4-oxadiazol-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 339917
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(oc(nn1)CC)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-15-18-19-16(22-15)20-9-7-17(8-10-20)13-6-4-3-5-12(13)11-14(17)21/h3-6,14,21H,2,7-11H2,1H3
• InChIKey: HFRKWUPRXAZPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9607003
• LogD (pH = 7.4): 1.9607006
• Log P: 1.9607008
• 摩尔折射率: 85.9683 cm^3
• 极化性: 31.6786 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.04
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 2