8-[3-(4-carboxyphenoxy)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 381429
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC2)CCCOc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)CCCOc1ccc(cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C19H24N2O6/c22-16-12-15(18(25)26)19(20-16)6-9-21(10-7-19)8-1-11-27-14-4-2-13(3-5-14)17(23)24/h2-5,15H,1,6-12H2,(H,20,22)(H,23,24)(H,25,26)
• InChIKey: CDXRERRELAAOFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7603667
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7050836
• LogD (pH = 7.4): -5.48526
• Log P: -2.8622901
• 摩尔折射率: 96.3583 cm^3
• 极化性: 37.31577 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.72
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 7