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

• ChemBase编号: 495362
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1[C@H](CN(CC1)C)C(C)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C27H34N4O3/c1-19(2)23-18-29(4)13-14-30(23)24(32)15-27(22-8-6-5-7-20(22)3)16-25(33)31(26(27)34)17-21-9-11-28-12-10-21/h5-12,19,23H,13-18H2,1-4H3/t23-,27?/m1/s1
• InChIKey: CNNWYDGIIJRRIA-BRIWLPCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.558104
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.12275648
• LogD (pH = 7.4): 1.9315859
• Log P: 2.3991573
• 摩尔折射率: 131.192 cm^3
• 极化性: 50.964653 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: 3.33
• LOG S: -1.79
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5