3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 327844
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1[C@H](CO)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N2O4/c1-25-21(28)14-24(23(25)30,15-22(29)26-13-5-8-20(26)16-27)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,20,27H,5,8,13-16H2,1H3/t20-,24?/m0/s1
• InChIKey: NVYNDBDPDWLALZ-QHELBMECSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-3-{2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.094358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6504332
• LogD (pH = 7.4): 1.6504333
• Log P: 1.6504334
• 摩尔折射率: 112.8703 cm^3
• 极化性: 45.015644 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.03
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5