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

• ChemBase编号: 849659
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc3c(OCC3)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C19H22N2O5/c1-20-16(22)11-14(18(24)25)19(20)5-7-21(8-6-19)17(23)13-2-3-15-12(10-13)4-9-26-15/h2-3,10,14H,4-9,11H2,1H3,(H,24,25)
• InChIKey: SCWZFJAKZBQUSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.934524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.635869
• LogD (pH = 7.4): -3.2588396
• Log P: -0.0634204
• 摩尔折射率: 93.2957 cm^3
• 极化性: 35.482403 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.27
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 2