2-({2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}sulfonyl)benzonitrile

• ChemBase编号: 372169
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: S(=O)(=O)(N1CCC2(C(=O)Nc3c2cccc3)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C19H17N3O3S/c20-13-14-5-1-4-8-17(14)26(24,25)22-11-9-19(10-12-22)15-6-2-3-7-16(15)21-18(19)23/h1-8H,9-12H2,(H,21,23)
• InChIKey: LVPUCCHWSRJASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}sulfonyl)benzonitrile
• IUPAC传统名: 2-{2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-ylsulfonyl}benzonitrile
• 别名: 2-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)sulfonyl]benzonitrile

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): 2.10671
• LogD (pH = 7.4): 2.1067092
• Log P: 2.10671
• 摩尔折射率: 98.9281 cm^3
• 极化性: 37.831856 Å^3
• 极化表面积: 90.27 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.63
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 1