3-(3-fluorophenyl)-3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 443856
• 分子式: C27H28FN5O3
• 平均质量: 489.5413232
• 单一同位素质量: 489.217618
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(C1=O)Cc1cccnc1)CC(=O)N1CCCCC1c1nccn1C
• InChI: InChI=1S/C27H28FN5O3/c1-31-13-11-30-25(31)22-9-2-3-12-32(22)23(34)15-27(20-7-4-8-21(28)14-20)16-24(35)33(26(27)36)18-19-6-5-10-29-17-19/h4-8,10-11,13-14,17,22H,2-3,9,12,15-16,18H2,1H3
• InChIKey: ATYJAFQSWCXGAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.562881
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2634597
• LogD (pH = 7.4): 1.8265095
• Log P: 1.8424162
• 摩尔折射率: 130.5811 cm^3
• 极化性: 50.017815 Å^3
• 极化表面积: 88.4 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: 6
• 质子供体: 0
• Log P: 1.34
• LOG S: -4.97
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 6