2-(3,4-diethoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 582156
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)OCC)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C20H28N2O5/c1-3-26-16-6-5-14(11-17(16)27-4-2)18(23)22-13-20(7-9-21-10-8-20)12-15(22)19(24)25/h5-6,11,15,21H,3-4,7-10,12-13H2,1-2H3,(H,24,25)
• InChIKey: WGACSGFJMVVXAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0478144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1044798
• LogD (pH = 7.4): -1.1041507
• Log P: -1.1036111
• 摩尔折射率: 100.8242 cm^3
• 极化性: 39.07531 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.62
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6