2-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 574091
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: N1(Cc2c(C(=O)O)cc(cc2OC)OC)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C19H26N2O6/c1-26-12-7-13(17(22)23)14(16(8-12)27-2)10-21-11-19(3-5-20-6-4-19)9-15(21)18(24)25/h7-8,15,20H,3-6,9-11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: IOFHEJUDEWPZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[(2-carboxy-4,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(2-carboxy-4,6-dimethoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -4.2472935
• LogD (pH = 7.4): -4.2490525
• Log P: -4.2465754
• 摩尔折射率: 98.2541 cm^3
• 极化性: 38.27909 Å^3
• 极化表面积: 108.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 0.9566557
• 质子受体: 8
• 质子供体: 3

Provided by Chembridge

• Log P: 1.12
• LOG S: -4.99
• 极化表面积: 108.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 3