4-methyl-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)benzene-1-sulfonamide

• ChemBase编号: 565766
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)c(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1C(=O)N1CCC2(CC1)C=Cc1c2cccc1)S(=O)(=O)N
• InChI: InChI=1S/C21H22N2O3S/c1-15-6-7-17(27(22,25)26)14-18(15)20(24)23-12-10-21(11-13-23)9-8-16-4-2-3-5-19(16)21/h2-9,14H,10-13H2,1H3,(H2,22,25,26)
• InChIKey: GELCXUZOYODUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)benzenesulfonamide
• 别名: 4-methyl-3-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.188789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7323925
• LogD (pH = 7.4): 2.7317753
• Log P: 2.7324007
• 摩尔折射率: 107.7452 cm^3
• 极化性: 41.052513 Å^3
• 极化表面积: 80.47 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.98
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 2