3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 591321
• 分子式: C24H26FN3O4
• 平均质量: 439.4793432
• 单一同位素质量: 439.19073455
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C24H26FN3O4/c1-16-13-27(14-17(2)32-16)21(29)10-24(19-6-3-7-20(25)9-19)11-22(30)28(23(24)31)15-18-5-4-8-26-12-18/h3-9,12,16-17H,10-11,13-15H2,1-2H3/t16-,17+,24?
• InChIKey: AUOLWMTYZCEWOI-LDSCYUJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-3-(3-fluorophenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4201192
• LogD (pH = 7.4): 1.4908957
• Log P: 1.4918977
• 摩尔折射率: 114.8148 cm^3
• 极化性: 44.399124 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.38
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 5