methyl 2-[1-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-3-oxopiperazin-2-yl]acetate

• ChemBase编号: 348375
• 分子式: C22H28FN3O6
• 平均质量: 449.4726232
• 单一同位素质量: 449.19621385
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)C(=O)CCC1(NC(=O)CC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C22H28FN3O6/c1-31-15-4-3-14(16(23)11-15)13-22(7-5-18(27)25-22)8-6-19(28)26-10-9-24-21(30)17(26)12-20(29)32-2/h3-4,11,17H,5-10,12-13H2,1-2H3,(H,24,30)(H,25,27)
• InChIKey: HDTQJDSDLYSMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-3-oxopiperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[1-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanoyl)-3-oxopiperazin-2-yl]acetate
• 别名: methyl (1-{3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-3-oxo-2-piperazinyl)acetate

理论计算性质

JChem

• Acid pKa: 13.090049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1578038
• LogD (pH = 7.4): -0.15780434
• Log P: -0.15780355
• 摩尔折射率: 111.1524 cm^3
• 极化性: 43.24105 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -0.57
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 7