8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 528021
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc3c(OC(C3)(C)C)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc2c(c1)CC(O2)(C)C)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-19(2)11-14-9-13(3-4-16(14)26-19)12-22-7-5-20(6-8-22)15(18(24)25)10-17(23)21-20/h3-4,9,15H,5-8,10-12H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: QMBJNFWWMOURHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8078625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6771557
• LogD (pH = 7.4): -1.7063065
• Log P: -1.673264
• 摩尔折射率: 97.1269 cm^3
• 极化性: 37.784637 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3