2-[5-(4-methoxyphenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 737224
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C21H24N2O5/c1-27-15-4-2-14(3-5-15)17-6-7-18(28-17)19(24)23-13-21(8-10-22-11-9-21)12-16(23)20(25)26/h2-7,16,22H,8-13H2,1H3,(H,25,26)
• InChIKey: QKVUUCKAWYIQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-methoxyphenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[5-(4-methoxyphenyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[5-(4-methoxyphenyl)-2-furoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8871772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.040273
• LogD (pH = 7.4): -1.0326369
• Log P: -1.0322404
• 摩尔折射率: 102.2684 cm^3
• 极化性: 40.664997 Å^3
• 极化表面积: 92.01 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: 6
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.37
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 4