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

• ChemBase编号: 330244
• 分子式: C26H25FN4O3S
• 平均质量: 492.5651032
• 单一同位素质量: 492.1631399
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2nccs2)CCCC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(C1=O)Cc1cccnc1)CC(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C26H25FN4O3S/c27-20-7-3-6-19(13-20)26(15-23(33)31(25(26)34)17-18-5-4-9-28-16-18)14-22(32)30-11-2-1-8-21(30)24-29-10-12-35-24/h3-7,9-10,12-13,16,21H,1-2,8,11,14-15,17H2
• InChIKey: JNMSXUQYWFGYGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.562881
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3240595
• LogD (pH = 7.4): 2.3949988
• Log P: 2.3960028
• 摩尔折射率: 127.938 cm^3
• 极化性: 49.246353 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -4.81
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6