8-(3-carboxy-5-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 774844
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(C(=O)O)cc(c1)OC)CC2)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N1CCC2(CC1)CC(N(C2)C)C(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-20-11-19(10-15(20)18(25)26)3-5-21(6-4-19)16(22)12-7-13(17(23)24)9-14(8-12)27-2/h7-9,15H,3-6,10-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: JFIORZXAEAQAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-carboxy-5-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(3-carboxy-5-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3-carboxy-5-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1537395
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.6098385
• LogD (pH = 7.4): -5.154909
• Log P: -1.9317613
• 摩尔折射率: 97.4147 cm^3
• 极化性: 37.107998 Å^3
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.02
• LOG S: -4.88
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 4