3-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 831881
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H24N2O4S/c19-15(11-13-5-10-23(21,22)12-13)17-8-3-14(4-9-17)16(20)18-6-1-2-7-18/h5,10,13-14H,1-4,6-9,11-12H2
• InChIKey: BAIRUHDXDJCSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.801297
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2543064
• LogD (pH = 7.4): -1.2543057
• Log P: -1.2543057
• 摩尔折射率: 87.8206 cm^3
• 极化性: 34.430252 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.62
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3