4-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)benzene-1-sulfonamide

• ChemBase编号: 751927
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)c1ccc(S(=O)(=O)N)cc1)CC2
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)S(=O)(=O)N)cccc2
• InChI: InChI=1S/C20H21N3O4S/c1-22-17-5-3-2-4-16(17)20(19(22)25)10-12-23(13-11-20)18(24)14-6-8-15(9-7-14)28(21,26)27/h2-9H,10-13H2,1H3,(H2,21,26,27)
• InChIKey: IKVTYUIFHXGSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)benzenesulfonamide
• 别名: 4-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.944005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96530616
• LogD (pH = 7.4): 0.9642223
• Log P: 0.9653201
• 摩尔折射率: 105.4008 cm^3
• 极化性: 40.69207 Å^3
• 极化表面积: 100.78 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: 0.74
• LOG S: -2.74
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 2