7-(4-ethyl-5-methylthiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 396258
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: c1(C(=O)N2CC3(C(=O)NC(=O)C3)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C15H18N2O3S/c1-3-10-9(2)21-7-11(10)13(19)17-5-4-15(8-17)6-12(18)16-14(15)20/h7H,3-6,8H2,1-2H3,(H,16,18,20)
• InChIKey: OMZQJMUGNGDBKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-ethyl-5-methylthiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(4-ethyl-5-methylthiophene-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5253224
• LogD (pH = 7.4): 1.5244973
• Log P: 1.5253332
• 摩尔折射率: 79.8728 cm^3
• 极化性: 29.990637 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.47
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2