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

• ChemBase编号: 385684
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C15H18N2O4S/c18-12-8-11(14(20)21)15(16-12)2-4-17(5-3-15)13(19)7-10-1-6-22-9-10/h1,6,9,11H,2-5,7-8H2,(H,16,18)(H,20,21)
• InChIKey: AEKVPLODZXOJBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.907357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.007314
• LogD (pH = 7.4): -3.6184826
• Log P: -0.40870637
• 摩尔折射率: 79.7834 cm^3
• 极化性: 30.84019 Å^3
• 极化表面积: 86.71 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: -0.37
• LOG S: -2.54
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3