1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3-phenylpyrrolidine-2,5-dione

• ChemBase编号: 554946
• 分子式: C29H26N2O5
• 平均质量: 482.52714
• 单一同位素质量: 482.18417194
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1Cc2c(CC1)cccc2)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccc2c(c1)OCO2)(CC(=O)N1CCc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C29H26N2O5/c32-26(30-13-12-21-6-4-5-7-22(21)18-30)15-29(23-8-2-1-3-9-23)16-27(33)31(28(29)34)17-20-10-11-24-25(14-20)36-19-35-24/h1-11,14H,12-13,15-19H2
• InChIKey: NRPZTRTXTJJAIG-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-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-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): 3.3398137
• LogD (pH = 7.4): 3.3398137
• Log P: 3.3398137
• 摩尔折射率: 132.5323 cm^3
• 极化性: 51.421734 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: 3.51
• LOG S: -5.34
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5