3-(3-fluorophenyl)-3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 577571
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@H](CO)CCC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C23H24FN3O4/c24-18-6-1-5-17(10-18)23(11-20(29)26-9-3-7-19(26)15-28)12-21(30)27(22(23)31)14-16-4-2-8-25-13-16/h1-2,4-6,8,10,13,19,28H,3,7,9,11-12,14-15H2/t19-,23?/m0/s1
• InChIKey: JGMKXNKTKMQBJY-HSTJUUNISA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-3-{2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-3-{2-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethyl}-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.094336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5809322
• LogD (pH = 7.4): 0.65170866
• Log P: 0.6527106
• 摩尔折射率: 110.4062 cm^3
• 极化性: 42.49771 Å^3
• 极化表面积: 90.81 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: 1
• Log P: 1.11
• LOG S: -4.2
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 6