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

• ChemBase编号: 612877
• 分子式: C17H22N2O6
• 平均质量: 350.36638
• 单一同位素质量: 350.14778643
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(o1)C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C17H22N2O6/c1-11(20)18-6-4-17(5-7-18)8-13(15(21)22)19(10-17)9-12-2-3-14(25-12)16(23)24/h2-3,13H,4-10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: RUTFREFTOHBOJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5143973
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.3956203
• LogD (pH = 7.4): -6.354343
• Log P: -3.002423
• 摩尔折射率: 87.162 cm^3
• 极化性: 33.572147 Å^3
• 极化表面积: 111.29 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: 7
• 质子供体: 2
• Log P: -0.47
• LOG S: -4.73
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 4