8-{[2-(5-methylfuran-2-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 598337
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1c(c3oc(cc3)C)cccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccccc1c1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-14-6-7-18(27-14)16-5-3-2-4-15(16)13-23-10-8-21(9-11-23)17(20(25)26)12-19(24)22-21/h2-7,17H,8-13H2,1H3,(H,22,24)(H,25,26)
• InChIKey: LFWRFUQRAMXQPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(5-methylfuran-2-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[2-(5-methylfuran-2-yl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[2-(5-methyl-2-furyl)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9424703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3554634
• LogD (pH = 7.4): -1.3605695
• Log P: -1.3491803
• 摩尔折射率: 100.9739 cm^3
• 极化性: 40.10634 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4