1'-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 364444
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: CC(c1nnc(o1)N1CCC2(CC1)CNc1c2cccc1)(C)C
• InChI: InChI=1S/C18H24N4O/c1-17(2,3)15-20-21-16(23-15)22-10-8-18(9-11-22)12-19-14-7-5-4-6-13(14)18/h4-7,19H,8-12H2,1-3H3
• InChIKey: YOAIAMUIWPEVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9152234
• LogD (pH = 7.4): 2.950926
• Log P: 2.951401
• 摩尔折射率: 93.9965 cm^3
• 极化性: 34.108513 Å^3
• 极化表面积: 54.19 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: 1
• Log P: 2.27
• LOG S: -4.99
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 2