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

• ChemBase编号: 318793
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)C)CC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CC(C(=O)N1C1CC1)(CC(=O)N1CCN(CC1)C(=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H29N3O4/c1-19(31)28-13-15-29(16-14-28)24(32)17-27(18-25(33)30(26(27)34)23-11-12-23)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,23H,11-18H2,1H3
• InChIKey: JZKQBDRIQCTPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-3-(4-biphenylyl)-1-cyclopropyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.578104
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4145492
• LogD (pH = 7.4): 1.4145492
• Log P: 1.4145492
• 摩尔折射率: 126.8993 cm^3
• 极化性: 50.40059 Å^3
• 极化表面积: 78.0 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: 2.31
• LOG S: -4.1
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5