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

• ChemBase编号: 485890
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)CC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C19H28N2O4S/c1-15(2)3-7-21-14-19(12-18(21)23)5-8-20(9-6-19)17(22)11-16-4-10-26(24,25)13-16/h3-4,10,16H,5-9,11-14H2,1-2H3
• InChIKey: CCVZVARDTWZLCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-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): -0.5724033
• LogD (pH = 7.4): -0.57240254
• Log P: -0.57240254
• 摩尔折射率: 101.9614 cm^3
• 极化性: 39.68118 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: 1.0
• LOG S: -2.83
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 4