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

• ChemBase编号: 753053
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(=O)CCCc2sccc2)CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C17H24N2O3S/c20-15(5-1-3-13-4-2-10-23-13)19-8-6-17(7-9-19)11-14(16(21)22)18-12-17/h2,4,10,14,18H,1,3,5-9,11-12H2,(H,21,22)
• InChIKey: WRZBMEVYMOOOOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7381964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71934885
• LogD (pH = 7.4): -0.71937186
• Log P: -0.7193085
• 摩尔折射率: 88.6979 cm^3
• 极化性: 34.74602 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -5.0
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5