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

• ChemBase编号: 500002
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1C(c2nccs2)CCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1C)(CC(=O)N1CCCCC1c1nccs1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H27N3O3S/c1-29-23(31)17-27(26(29)33,21-12-10-20(11-13-21)19-7-3-2-4-8-19)18-24(32)30-15-6-5-9-22(30)25-28-14-16-34-25/h2-4,7-8,10-14,16,22H,5-6,9,15,17-18H2,1H3
• InChIKey: WHGKEWIMVYTYLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.63748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3935604
• LogD (pH = 7.4): 3.3937235
• Log P: 3.3937256
• 摩尔折射率: 130.4021 cm^3
• 极化性: 51.76378 Å^3
• 极化表面积: 70.58 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: 3.16
• LOG S: -5.66
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5