1-methyl-1'-[2-(1H-pyrazol-1-yl)butanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 489670
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C(n1nccc1)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C)n1cccn1
• InChI: InChI=1S/C20H24N4O2/c1-3-16(24-12-6-11-21-24)18(25)23-13-9-20(10-14-23)15-7-4-5-8-17(15)22(2)19(20)26/h4-8,11-12,16H,3,9-10,13-14H2,1-2H3
• InChIKey: CSBJSDKALQYGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[2-(1H-pyrazol-1-yl)butanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[2-(pyrazol-1-yl)butanoyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[2-(1H-pyrazol-1-yl)butanoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6987319
• LogD (pH = 7.4): 1.6988351
• Log P: 1.6988364
• 摩尔折射率: 109.9926 cm^3
• 极化性: 37.93426 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.85
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3