1-methyl-2-oxo-8-(4-oxo-4-phenylbutanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 334657
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCC(=O)c1ccccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCC(=O)c1ccccc1)C
• InChI: InChI=1S/C20H24N2O5/c1-21-18(25)13-15(19(26)27)20(21)9-11-22(12-10-20)17(24)8-7-16(23)14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,26,27)
• InChIKey: PENNYWHRVFQVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-(4-oxo-4-phenylbutanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-(4-oxo-4-phenylbutanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-(4-oxo-4-phenylbutanoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.256529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4860522
• LogD (pH = 7.4): -3.2149212
• Log P: -0.22071028
• 摩尔折射率: 97.5628 cm^3
• 极化性: 37.697384 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.75
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5