1-benzyl-3-{2-[2-(methoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 351420
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1C(COC)CCCC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: COCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C27H32N2O4/c1-20-10-6-7-14-23(20)27(16-24(30)28-15-9-8-13-22(28)19-33-2)17-25(31)29(26(27)32)18-21-11-4-3-5-12-21/h3-7,10-12,14,22H,8-9,13,15-19H2,1-2H3
• InChIKey: UNYLTXSCLNMVQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.558119
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3287973
• LogD (pH = 7.4): 3.3287976
• Log P: 3.3287976
• 摩尔折射率: 126.7401 cm^3
• 极化性: 49.1885 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: 4.09
• LOG S: -4.31
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6