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

• ChemBase编号: 471482
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2ncccc2)CCCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C27H27N3O3S/c31-24(29-15-7-5-13-23(29)22-12-4-6-14-28-22)17-27(20-9-2-1-3-10-20)18-25(32)30(26(27)33)19-21-11-8-16-34-21/h1-4,6,8-12,14,16,23H,5,7,13,15,17-19H2
• InChIKey: FPTDTQPCNRKGFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.559677
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5014212
• LogD (pH = 7.4): 3.515512
• Log P: 3.5156949
• 摩尔折射率: 129.5539 cm^3
• 极化性: 50.399963 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.47
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6