2-acetyl-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 585970
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1sc(cc1)C)CC2)C(=O)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-11-3-4-14(24-11)15(21)18-7-5-17(6-8-18)9-13(16(22)23)19(10-17)12(2)20/h3-4,13H,5-10H2,1-2H3,(H,22,23)
• InChIKey: WUHFMBIETFKTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[(5-methyl-2-thienyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1324434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24413057
• LogD (pH = 7.4): -1.9395771
• Log P: 1.1386892
• 摩尔折射率: 89.9127 cm^3
• 极化性: 34.227978 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: 0.48
• LOG S: -2.17
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 2