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

• ChemBase编号: 583760
• 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(C(=O)c1cc(c(cc1)C)O)CC2)C(=O)C
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H24N2O5/c1-12-3-4-14(9-16(12)23)17(24)20-7-5-19(6-8-20)10-15(18(25)26)21(11-19)13(2)22/h3-4,9,15,23H,5-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: NMNMFEBTGBHSCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6012757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1044266
• LogD (pH = 7.4): -2.559617
• Log P: 0.7898031
• 摩尔折射率: 94.9886 cm^3
• 极化性: 36.12963 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: -0.19
• LOG S: -2.4
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 2