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

• ChemBase编号: 736812
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C18H24N2O5/c1-19-11-18(10-14(19)17(23)24)5-7-20(8-6-18)16(22)13-4-3-12(25-2)9-15(13)21/h3-4,9,14,21H,5-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: IUYDQOUTSDKZGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1910852
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1900287
• LogD (pH = 7.4): -1.2696917
• Log P: -1.1893041
• 摩尔折射率: 92.1394 cm^3
• 极化性: 35.341957 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -4.03
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 3