3-(2-oxo-2-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}ethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 353181
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H20N2O4S/c21-16(11-13-5-10-25(23,24)12-13)20-8-6-18(7-9-20)14-3-1-2-4-15(14)19-17(18)22/h1-5,10,13H,6-9,11-12H2,(H,19,22)
• InChIKey: XHRURGNVAYPOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}ethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-oxo-2-{2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-yl}ethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1'-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.224673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1496387
• LogD (pH = 7.4): -0.14963892
• Log P: -0.1496383
• 摩尔折射率: 95.4793 cm^3
• 极化性: 36.61841 Å^3
• 极化表面积: 83.55 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: 0.75
• LOG S: -2.47
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 2