1-methyl-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 517698
• 分子式: C28H33N3O3S
• 平均质量: 491.64492
• 单一同位素质量: 491.22426293
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCC(N2CCSCC2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)N1CCSCC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H33N3O3S/c1-29-25(32)19-28(27(29)34,23-9-7-22(8-10-23)21-5-3-2-4-6-21)20-26(33)31-13-11-24(12-14-31)30-15-17-35-18-16-30/h2-10,24H,11-20H2,1H3
• InChIKey: VIOJJMPYMWWRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-methyl-3-{2-oxo-2-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethyl}-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-(4-biphenylyl)-1-methyl-3-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.698188
• LogD (pH = 7.4): 1.0307527
• Log P: 2.2629356
• 摩尔折射率: 140.178 cm^3
• 极化性: 55.632877 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.75
• LOG S: -5.29
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5