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

• ChemBase编号: 347492
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1sccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cccs1)C
• InChI: InChI=1S/C15H18N2O4S/c1-16-12(18)9-10(14(20)21)15(16)4-6-17(7-5-15)13(19)11-3-2-8-22-11/h2-3,8,10H,4-7,9H2,1H3,(H,20,21)
• InChIKey: HUOQCELICYATRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3011384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2562357
• LogD (pH = 7.4): -2.994922
• Log P: -0.03275627
• 摩尔折射率: 80.4128 cm^3
• 极化性: 30.655466 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: 0.32
• LOG S: -3.13
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2