3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 433546
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2nccs2)CCCC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C1CC(C(=O)N1CCc1ccccn1)(CC(=O)N1CCCCC1c1nccs1)c1ccccc1
• InChI: InChI=1S/C27H28N4O3S/c32-23(30-15-7-5-11-22(30)25-29-14-17-35-25)18-27(20-8-2-1-3-9-20)19-24(33)31(26(27)34)16-12-21-10-4-6-13-28-21/h1-4,6,8-10,13-14,17,22H,5,7,11-12,15-16,18-19H2
• InChIKey: VLTPCNKDDWSNBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5276887
• LogD (pH = 7.4): 2.5711997
• Log P: 2.5717854
• 摩尔折射率: 131.8988 cm^3
• 极化性: 51.378624 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -5.3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7