1'-(4-methyl-1H-imidazole-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 341539
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C17H20N4O/c1-12-10-18-15(20-12)16(22)21-8-6-17(7-9-21)11-19-14-5-3-2-4-13(14)17/h2-5,10,19H,6-9,11H2,1H3,(H,18,20)
• InChIKey: PUTPUAOYUNYXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4-methyl-1H-imidazole-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-(4-methyl-1H-imidazole-2-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-[(4-methyl-1H-imidazol-2-yl)carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 11.243291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92542523
• LogD (pH = 7.4): 0.94321215
• Log P: 0.9435036
• 摩尔折射率: 86.9212 cm^3
• 极化性: 32.077003 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.45
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1