1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 318787
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCC(CC1)c1ccccc1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCC(CC2)c2ccccc2)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C27H30N2O4/c1-33-23-11-7-21(8-12-23)27(18-25(31)29(26(27)32)22-9-10-22)17-24(30)28-15-13-20(14-16-28)19-5-3-2-4-6-19/h2-8,11-12,20,22H,9-10,13-18H2,1H3
• InChIKey: SLLKTEMWUBBNSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.57803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8068278
• LogD (pH = 7.4): 2.806828
• Log P: 2.806828
• 摩尔折射率: 124.6906 cm^3
• 极化性: 48.523212 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.8
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5