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

• ChemBase编号: 593805
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1([nH]nc(c1)CN1CCC2(c3c(NC2)cccc3)CC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC2(CC1)CNc1c2cccc1)(C)C
• InChI: InChI=1S/C20H28N4/c1-19(2,3)18-12-15(22-23-18)13-24-10-8-20(9-11-24)14-21-17-7-5-4-6-16(17)20/h4-7,12,21H,8-11,13-14H2,1-3H3,(H,22,23)
• InChIKey: RVZWLLJKUWNAJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.61604327
• LogD (pH = 7.4): 2.400022
• Log P: 3.0471761
• 摩尔折射率: 101.2772 cm^3
• 极化性: 38.052193 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -2.96
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 3