1-cyclopropyl-3-(2-methylphenyl)-3-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)pyrrolidine-2,5-dione

• ChemBase编号: 345172
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N1CCN(CC1)C/C=C/c1ccccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C
• InChI: InChI=1S/C29H33N3O3/c1-22-8-5-6-12-25(22)29(21-27(34)32(28(29)35)24-13-14-24)20-26(33)31-18-16-30(17-19-31)15-7-11-23-9-3-2-4-10-23/h2-12,24H,13-21H2,1H3/b11-7+
• InChIKey: CMCFVRQDCLMZKI-YRNVUSSQSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(2-methylphenyl)-3-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-(2-methylphenyl)-3-(2-oxo-2-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}ethyl)pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-(2-methylphenyl)-3-(2-oxo-2-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}ethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.569576
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2816741
• LogD (pH = 7.4): 3.3279727
• Log P: 3.3882399
• 摩尔折射率: 137.4643 cm^3
• 极化性: 52.81435 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.09
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7