3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 334335
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N1CCN(Cc2ccccc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C
• InChI: InChI=1S/C27H31N3O3/c1-20-7-5-6-10-23(20)27(18-25(32)30(26(27)33)22-11-12-22)17-24(31)29-15-13-28(14-16-29)19-21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3
• InChIKey: WZWBQWYZHKFJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(2-methylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-1-cyclopropyl-3-(2-methylphenyl)-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): 1.1655058
• LogD (pH = 7.4): 2.5993578
• Log P: 2.7783241
• 摩尔折射率: 127.1457 cm^3
• 极化性: 49.29386 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.05
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6