3-(2-methylphenyl)-3-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 497317
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)C(C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C26H32N4O3/c1-19(2)28-11-13-29(14-12-28)23(31)15-26(22-9-5-4-7-20(22)3)16-24(32)30(25(26)33)18-21-8-6-10-27-17-21/h4-10,17,19H,11-16,18H2,1-3H3
• InChIKey: HAFQGBNMPHSBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-isopropylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-isopropyl-1-piperazinyl)-2-oxoethyl]-3-(2-methylphenyl)-1-(3-pyridinylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30116266
• LogD (pH = 7.4): 1.4479316
• Log P: 1.8684701
• 摩尔折射率: 126.945 cm^3
• 极化性: 49.123974 Å^3
• 极化表面积: 73.82 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.61
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5