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

• ChemBase编号: 697520
• 分子式: C24H28N2O4S
• 平均质量: 440.55512
• 单一同位素质量: 440.17697839
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(COC)CCC1)c1ccccc1)Cc1sccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C24H28N2O4S/c1-30-17-18-7-5-11-25(15-18)21(27)13-24(19-8-3-2-4-9-19)14-22(28)26(23(24)29)16-20-10-6-12-31-20/h2-4,6,8-10,12,18H,5,7,11,13-17H2,1H3
• InChIKey: FCQJXUVCRKUOBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.55969
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3284433
• LogD (pH = 7.4): 2.3284435
• Log P: 2.3284435
• 摩尔折射率: 118.9278 cm^3
• 极化性: 46.101357 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.67
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6