3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 618446
• 分子式: C25H30N2O4S
• 平均质量: 454.5817
• 单一同位素质量: 454.19262845
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(CCOC)CCCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: COCCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C25H30N2O4S/c1-31-14-12-20-10-5-6-13-26(20)22(28)16-25(19-8-3-2-4-9-19)17-23(29)27(24(25)30)18-21-11-7-15-32-21/h2-4,7-9,11,15,20H,5-6,10,12-14,16-18H2,1H3
• InChIKey: BZKHEWSPXYEFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-{2-[2-(2-methoxyethyl)-1-piperidinyl]-2-oxoethyl}-3-phenyl-1-(2-thienylmethyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.559683
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.788217
• LogD (pH = 7.4): 2.7882173
• Log P: 2.7882173
• 摩尔折射率: 123.4542 cm^3
• 极化性: 47.938015 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.99
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7