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

• ChemBase编号: 362872
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C18H24N2O4/c1-12-13(4-3-5-15(12)21)16(22)20-8-6-18(7-9-20)10-14(17(23)24)19(2)11-18/h3-5,14,21H,6-11H2,1-2H3,(H,23,24)
• InChIKey: FAADDLUJDCERPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2950684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1678693
• LogD (pH = 7.4): -1.1743112
• Log P: -1.1678613
• 摩尔折射率: 90.7174 cm^3
• 极化性: 34.55857 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