3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase编号: 622898
• 分子式: C26H24N2O3S
• 平均质量: 444.54536
• 单一同位素质量: 444.15076364
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1Cc2c(CC1)cccc2)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C26H24N2O3S/c29-23(27-13-12-19-7-4-5-8-20(19)17-27)15-26(21-9-2-1-3-10-21)16-24(30)28(25(26)31)18-22-11-6-14-32-22/h1-11,14H,12-13,15-18H2
• InChIKey: JNZXHWXKMBNKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6294615
• LogD (pH = 7.4): 3.6294615
• Log P: 3.6294615
• 摩尔折射率: 123.6553 cm^3
• 极化性: 47.60775 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -6.01
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5