1-cyclopentyl-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: 409955
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2n(ccc2)CC1)CC)c1c(F)cccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C26H30FN3O3/c1-2-21-22-12-7-13-28(22)14-15-29(21)23(31)16-26(19-10-5-6-11-20(19)27)17-24(32)30(25(26)33)18-8-3-4-9-18/h5-7,10-13,18,21H,2-4,8-9,14-17H2,1H3
• InChIKey: KGBPXYURJMJGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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): 3.440756
• LogD (pH = 7.4): 3.440756
• Log P: 3.440756
• 摩尔折射率: 121.9796 cm^3
• 极化性: 47.073128 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: 3.73
• LOG S: -5.95
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4