2-acetyl-8-(2-hydroxynaphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 820528
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1c3c(ccc1O)cccc3)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C22H24N2O5/c1-14(25)24-13-22(12-17(24)21(28)29)8-10-23(11-9-22)20(27)19-16-5-3-2-4-15(16)6-7-18(19)26/h2-7,17,26H,8-13H2,1H3,(H,28,29)
• InChIKey: ZUHGUJQTJLZXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(2-hydroxynaphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(2-hydroxynaphthalene-1-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(2-hydroxy-1-naphthoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6524668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.06974502
• LogD (pH = 7.4): -1.5074837
• Log P: 1.9158585
• 摩尔折射率: 106.3976 cm^3
• 极化性: 41.801918 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.31
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 2