3-(3-fluorophenyl)-3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione

• ChemBase编号: 350720
• 分子式: C24H24FN3O5
• 平均质量: 453.4628632
• 单一同位素质量: 453.1699991
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(=O)N(c2cc(OC)ccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F
• InChI: InChI=1S/C24H24FN3O5/c1-26-20(29)13-24(23(26)32,16-5-3-6-17(25)11-16)14-21(30)27-9-10-28(22(31)15-27)18-7-4-8-19(12-18)33-2/h3-8,11-12H,9-10,13-15H2,1-2H3
• InChIKey: LXWLNSGWVATMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-3-{2-[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1-methylpyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-3-{2-[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1-methyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.297727
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81760246
• LogD (pH = 7.4): 0.81760246
• Log P: 0.81760246
• 摩尔折射率: 116.419 cm^3
• 极化性: 44.679646 Å^3
• 极化表面积: 87.23 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: 3.18
• LOG S: -3.95
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4