8-[(5-carboxyfuran-2-yl)methyl]-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 543185
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1oc(C(=O)O)cc1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(o1)C(=O)O)C1CC1
• InChI: InChI=1S/C19H24N2O6/c22-16(12-1-2-12)21-11-19(9-14(21)17(23)24)5-7-20(8-6-19)10-13-3-4-15(27-13)18(25)26/h3-4,12,14H,1-2,5-11H2,(H,23,24)(H,25,26)
• InChIKey: WZNFYRHSHQXJSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6844437
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5626836
• LogD (pH = 7.4): -5.257599
• Log P: -2.2521
• 摩尔折射率: 94.5612 cm^3
• 极化性: 36.511627 Å^3
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.08
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 5