8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 666952
• 分子式: C15H20N2O3S
• 平均质量: 308.3959
• 单一同位素质量: 308.11946351
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1sccc1C)C(=O)O
• InChI: InChI=1S/C15H20N2O3S/c1-10-2-7-21-12(10)9-17-5-3-15(4-6-17)11(14(19)20)8-13(18)16-15/h2,7,11H,3-6,8-9H2,1H3,(H,16,18)(H,19,20)
• InChIKey: XLBWVWFSUNTBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(3-methylthiophen-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(3-methyl-2-thienyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2167144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8436104
• LogD (pH = 7.4): -1.8351451
• Log P: -1.8297012
• 摩尔折射率: 80.2282 cm^3
• 极化性: 31.000904 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.79
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3