8-[(5-acetylthiophen-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 851138
• 分子式: C17H22N2O4S
• 平均质量: 350.43258
• 单一同位素质量: 350.13002819
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H22N2O4S/c1-11(20)14-7-12(10-24-14)9-19-5-3-17(4-6-19)13(16(22)23)8-15(21)18(17)2/h7,10,13H,3-6,8-9H2,1-2H3,(H,22,23)
• InChIKey: FEKAMNMTGVMLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-acetylthiophen-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-acetylthiophen-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-acetyl-3-thienyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.099715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4201612
• LogD (pH = 7.4): -2.7119086
• Log P: -2.423805
• 摩尔折射率: 90.4865 cm^3
• 极化性: 34.85829 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.06
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4