1'-[2-(benzenesulfonyl)ethyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 464757
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(CCS(=O)(=O)c1ccccc1)CC2
• Canonical SMILES: CN1c2ccccc2C2(C1=O)CCN(CC2)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C21H24N2O3S/c1-22-19-10-6-5-9-18(19)21(20(22)24)11-13-23(14-12-21)15-16-27(25,26)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
• InChIKey: GHVKXIGNHFEWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-(benzenesulfonyl)ethyl]-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[2-(benzenesulfonyl)ethyl]-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[2-(phenylsulfonyl)ethyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

Provided by Chembridge

• LOG S: -4.08
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.43

JChem

• 摩尔折射率: 105.8972 cm^3
• 极化性: 41.892475 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.209501
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7994552
• LogD (pH = 7.4): 1.9844124
• Log P: 2.0724392