4-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 473758
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCCS(=O)(=O)N)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H23N3O4S/c1-19-14-6-3-2-5-13(14)17(16(19)22)8-10-20(11-9-17)15(21)7-4-12-25(18,23)24/h2-3,5-6H,4,7-12H2,1H3,(H2,18,23,24)
• InChIKey: KVFXXVPKMBLIPP-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}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65094286
• LogD (pH = 7.4): -0.6509617
• Log P: -0.65094244
• 摩尔折射率: 93.6584 cm^3
• 极化性: 36.90197 Å^3
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.28
• 极化表面积: 100.78 Å^2
• 可自由旋转的化学键: 4