1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 845076
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H22N4O3S/c1-3-22-13(2)16(12-19-22)26(24,25)21-10-8-18(9-11-21)14-6-4-5-7-15(14)20-17(18)23/h4-7,12H,3,8-11H2,1-2H3,(H,20,23)
• InChIKey: GKBFKHONEIFKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.234833
• LogD (pH = 7.4): 1.2348423
• Log P: 1.234843
• 摩尔折射率: 112.0082 cm^3
• 极化性: 38.208874 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.1
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2