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

• ChemBase编号: 445579
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)CCc1ccccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CCc1ccccc1)C
• InChI: InChI=1S/C18H24N2O3/c1-19-16(21)13-15(17(22)23)18(19)8-11-20(12-9-18)10-7-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,23)
• InChIKey: IXBSVNWSMZIVGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9730024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7526037
• LogD (pH = 7.4): -1.7501371
• Log P: -1.7455219
• 摩尔折射率: 87.9488 cm^3
• 极化性: 34.143692 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4