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

• ChemBase编号: 652361
• 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(c2cnccc2)CCCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C27H27N3O3S/c31-24(29-14-5-4-12-23(29)20-8-6-13-28-18-20)16-27(21-9-2-1-3-10-21)17-25(32)30(26(27)33)19-22-11-7-15-34-22/h1-3,6-11,13,15,18,23H,4-5,12,14,16-17,19H2
• InChIKey: HYKNTXAVQOTJKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.99
• LOG S: -5.16
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 130.001 cm^3
• 极化性: 50.399044 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
• Acid pKa: 18.559677
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2134366
• LogD (pH = 7.4): 3.2810807
• Log P: 3.282034