3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 615824
• 分子式: C25H25N5O3S
• 平均质量: 475.5627
• 单一同位素质量: 475.16781069
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2nccnc2)CC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C25H25N5O3S/c31-22(29-12-10-28(11-13-29)21-17-26-8-9-27-21)15-25(19-5-2-1-3-6-19)16-23(32)30(24(25)33)18-20-7-4-14-34-20/h1-9,14,17H,10-13,15-16,18H2
• InChIKey: UXVQLFACSSOXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-oxo-2-[4-(2-pyrazinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7623447
• LogD (pH = 7.4): 1.762451
• Log P: 1.7624525
• 摩尔折射率: 128.2814 cm^3
• 极化性: 48.839256 Å^3
• 极化表面积: 86.71 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: 1.37
• LOG S: -5.01
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6