3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 856677
• 分子式: C27H27N3O3S
• 平均质量: 473.58658
• 单一同位素质量: 473.17731274
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)c1ccccc1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C27H27N3O3S/c31-24(29-15-13-28(14-16-29)22-10-5-2-6-11-22)18-27(21-8-3-1-4-9-21)19-25(32)30(26(27)33)20-23-12-7-17-34-23/h1-12,17H,13-16,18-20H2
• InChIKey: RHIHMXWWEDZUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-3-phenyl-1-(2-thienylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.559689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.599693
• LogD (pH = 7.4): 3.6032937
• Log P: 3.6033397
• 摩尔折射率: 132.2817 cm^3
• 极化性: 50.598618 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -6.16
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6