2-acetyl-8-[(4-carboxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 513178
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1ccc(C(=O)O)cc1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H24N2O5/c1-13(22)21-12-19(10-16(21)18(25)26)6-8-20(9-7-19)11-14-2-4-15(5-3-14)17(23)24/h2-5,16H,6-12H2,1H3,(H,23,24)(H,25,26)
• InChIKey: QPEXTOVLGXDWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[(4-carboxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[(4-carboxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(4-carboxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.312233
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4350867
• LogD (pH = 7.4): -5.0592647
• Log P: -2.2155578
• 摩尔折射率: 94.8936 cm^3
• 极化性: 36.59536 Å^3
• 极化表面积: 98.15 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: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.42
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4