1-cyclohexyl-3-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-3-(2-fluorophenyl)pyrrolidine-2,5-dione

• ChemBase编号: 315055
• 分子式: C27H32FN3O3
• 平均质量: 465.5596832
• 单一同位素质量: 465.24277012
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N1C(c2n(ccc2)CC1)CC)c1c(F)cccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C27H32FN3O3/c1-2-22-23-13-8-14-29(23)15-16-30(22)24(32)17-27(20-11-6-7-12-21(20)28)18-25(33)31(26(27)34)19-9-4-3-5-10-19/h6-8,11-14,19,22H,2-5,9-10,15-18H2,1H3
• InChIKey: XKPQDIIXGIGPKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclohexyl-3-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 1-cyclohexyl-3-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-3-(2-fluorophenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.483297
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8853247
• LogD (pH = 7.4): 3.885325
• Log P: 3.885325
• 摩尔折射率: 126.5806 cm^3
• 极化性: 48.90921 Å^3
• 极化表面积: 62.62 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4