1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 793747
• 分子式: C27H24N2O5S
• 平均质量: 488.55486
• 单一同位素质量: 488.14059288
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1Cc2c(scc2)CC1)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccc2c(c1)OCO2)(CC(=O)N1CCc2c(C1)ccs2)c1ccccc1
• InChI: InChI=1S/C27H24N2O5S/c30-24(28-10-8-23-19(16-28)9-11-35-23)13-27(20-4-2-1-3-5-20)14-25(31)29(26(27)32)15-18-6-7-21-22(12-18)34-17-33-21/h1-7,9,11-12H,8,10,13-17H2
• InChIKey: QIYRSLDACPVATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-oxo-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]-3-phenyl-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.56665
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.252695
• LogD (pH = 7.4): 3.252695
• Log P: 3.252695
• 摩尔折射率: 129.5326 cm^3
• 极化性: 50.105167 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -5.25
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5