3-(3-fluorophenyl)-1-methyl-3-{2-[3-(3-methylbutanoyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 479403
• 分子式: C23H29FN2O4
• 平均质量: 416.4857632
• 单一同位素质量: 416.21113564
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)CC(C)C)CCC1)c1cc(F)ccc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H29FN2O4/c1-15(2)10-19(27)16-6-5-9-26(14-16)21(29)13-23(12-20(28)25(3)22(23)30)17-7-4-8-18(24)11-17/h4,7-8,11,15-16H,5-6,9-10,12-14H2,1-3H3
• InChIKey: AWHRNDNNPACBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-methyl-3-{2-[3-(3-methylbutanoyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(3-fluorophenyl)-1-methyl-3-{2-[3-(3-methylbutanoyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(3-fluorophenyl)-1-methyl-3-{2-[3-(3-methylbutanoyl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.612246
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3612144
• LogD (pH = 7.4): 2.3612146
• Log P: 2.3612146
• 摩尔折射率: 110.0025 cm^3
• 极化性: 42.451702 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.82
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5