2-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one

• ChemBase编号: 781247
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H25NO3/c1-19(2)12-21(13-20(19,3)24)18(23)11-16-15(9-10-17(16)22)14-7-5-4-6-8-14/h4-8,24H,9-13H2,1-3H3
• InChIKey: QCVMXIIWCJJGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one
• IUPAC传统名: 2-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one
• 别名: 2-[2-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one

理论计算性质

JChem

• Acid pKa: 14.157601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2279854
• LogD (pH = 7.4): 2.227986
• Log P: 2.2279863
• 摩尔折射率: 93.6122 cm^3
• 极化性: 36.381363 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.79
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3