8-cyclopropanecarbonyl-2-(2,5-dimethylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 848426
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(C(=O)N2C(C(=O)O)CC3(C2)CCN(C(=O)C2CC2)CC3)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H26N2O5/c1-12-9-15(13(2)27-12)18(24)22-11-20(10-16(22)19(25)26)5-7-21(8-6-20)17(23)14-3-4-14/h9,14,16H,3-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: OYGXLUXABZTKIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-(2,5-dimethylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-(2,5-dimethylfuran-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-(2,5-dimethyl-3-furoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.018819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5923199
• LogD (pH = 7.4): -2.2490702
• Log P: 0.8991114
• 摩尔折射率: 98.1785 cm^3
• 极化性: 37.143517 Å^3
• 极化表面积: 91.06 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.6
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3