3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 508093
• 分子式: C24H25N5O4S
• 平均质量: 479.5514
• 单一同位素质量: 479.16272531
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2nonc2C)CC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nonc1C)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C24H25N5O4S/c1-17-22(26-33-25-17)28-11-9-27(10-12-28)20(30)14-24(18-6-3-2-4-7-18)15-21(31)29(23(24)32)16-19-8-5-13-34-19/h2-8,13H,9-12,14-16H2,1H3
• InChIKey: MXCMSNDNFGFXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1-piperazinyl]-2-oxoethyl}-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): 1.9180126
• LogD (pH = 7.4): 1.9180127
• Log P: 1.9180127
• 摩尔折射率: 127.5573 cm^3
• 极化性: 47.55944 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: 2.13
• LOG S: -4.95
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6