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

• ChemBase编号: 687281
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)c2c3c(ccc2O)cccc3)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1c(O)ccc3c1cccc3)CCNCC2
• InChI: InChI=1S/C20H22N2O4/c23-16-6-5-13-3-1-2-4-14(13)17(16)18(24)22-12-20(7-9-21-10-8-20)11-15(22)19(25)26/h1-6,15,21,23H,7-12H2,(H,25,26)
• InChIKey: GCZHAHLUPUWSAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5524497
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17058496
• LogD (pH = 7.4): -0.26582
• Log P: -0.1708876
• 摩尔折射率: 96.8317 cm^3
• 极化性: 38.422745 Å^3
• 极化表面积: 89.87 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: 3
• Log P: 1.14
• LOG S: -2.18
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2