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

• ChemBase编号: 603059
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(oc(nn1)CC)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C17H19N3O/c1-2-15-18-19-16(21-15)20-11-9-17(10-12-20)8-7-13-5-3-4-6-14(13)17/h3-8H,2,9-12H2,1H3
• InChIKey: CBFPIFCYOORWQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9122896
• LogD (pH = 7.4): 2.91229
• Log P: 2.91229
• 摩尔折射率: 85.5694 cm^3
• 极化性: 31.032183 Å^3
• 极化表面积: 42.16 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -5.04
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 2