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

• ChemBase编号: 574507
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(c(cc1)C)O)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C18H24N2O4/c1-12-3-4-13(9-15(12)21)16(22)20-7-5-18(6-8-20)10-14(17(23)24)19(2)11-18/h3-4,9,14,21H,5-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: FUWBYJROTSOHMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2998838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1678817
• LogD (pH = 7.4): -1.1754428
• Log P: -1.1678644
• 摩尔折射率: 90.7174 cm^3
• 极化性: 34.55766 Å^3
• 极化表面积: 81.08 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: 0.41
• LOG S: -3.46
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2