1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 369055
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1sc(cc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C16H20N2O4S/c1-10-3-4-12(23-10)14(20)18-7-5-16(6-8-18)11(15(21)22)9-13(19)17(16)2/h3-4,11H,5-9H2,1-2H3,(H,21,22)
• InChIKey: NZGCMKPHQDWUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-(5-methylthiophene-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[(5-methyl-2-thienyl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3710127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5452881
• LogD (pH = 7.4): -2.2970743
• Log P: 0.6131045
• 摩尔折射率: 85.4691 cm^3
• 极化性: 32.403126 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.32
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2