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

• ChemBase编号: 395132
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)CCc1cscc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)CCc1cscc1)C(=O)O
• InChI: InChI=1S/C16H20N2O4S/c19-13-9-12(15(21)22)16(17-13)4-6-18(7-5-16)14(20)2-1-11-3-8-23-10-11/h3,8,10,12H,1-2,4-7,9H2,(H,17,19)(H,21,22)
• InChIKey: WAHKWWHYXCLFGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.139424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3403149
• LogD (pH = 7.4): -3.0378838
• Log P: 0.03586229
• 摩尔折射率: 84.3844 cm^3
• 极化性: 32.66536 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.08
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4