3-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 328206
• 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)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C16H24N2O4S/c1-2-17-12-16(10-15(17)20)4-6-18(7-5-16)14(19)9-13-3-8-23(21,22)11-13/h3,8,13H,2,4-7,9-12H2,1H3
• InChIKey: ISYFGYSTLDHGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 8-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.801315
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5768414
• LogD (pH = 7.4): -1.5768406
• Log P: -1.5768406
• 摩尔折射率: 87.5918 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: -0.37
• LOG S: -2.68
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 3