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

• ChemBase编号: 624300
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)CC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C18H28N2O4S/c1-14(2)11-20-13-18(10-17(20)22)4-6-19(7-5-18)16(21)9-15-3-8-25(23,24)12-15/h3,8,14-15H,4-7,9-13H2,1-2H3
• InChIKey: HAMMYSOOHSIQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methylpropyl)-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-(2-methylpropyl)-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-isobutyl-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): -0.68934655
• LogD (pH = 7.4): -0.6893455
• Log P: -0.6893454
• 摩尔折射率: 96.5874 cm^3
• 极化性: 38.093815 Å^3
• 极化表面积: 74.76 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: 0
• Log P: 0.51
• LOG S: -2.32
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4