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

• ChemBase编号: 437451
• 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)c1c(c(O)ccc1)C)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H24N2O5/c1-12-14(4-3-5-16(12)23)17(24)20-8-6-19(7-9-20)10-15(18(25)26)21(11-19)13(2)22/h3-5,15,23H,6-11H2,1-2H3,(H,25,26)
• InChIKey: NVMXAJXXNOZCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.596641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.108885
• LogD (pH = 7.4): -2.5600986
• Log P: 0.7898031
• 摩尔折射率: 94.9886 cm^3
• 极化性: 36.13053 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