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

• ChemBase编号: 340830
• 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)c1c(ccs1)C)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C17H22N2O4S/c1-11-3-8-24-14(11)15(21)18-6-4-17(5-7-18)9-13(16(22)23)19(10-17)12(2)20/h3,8,13H,4-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: YRFWBFAGPNUVAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1600623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3503057
• LogD (pH = 7.4): -2.0539808
• Log P: 1.0062498
• 摩尔折射率: 89.8976 cm^3
• 极化性: 34.22444 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