3-[2-(3-acetylpiperidin-1-yl)-2-oxoethyl]-1-benzyl-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 338496
• 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)N1CC(C(=O)C)CCC1)c1c(C)cccc1)Cc1ccccc1
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)Cc1ccccc1)c1ccccc1C
• InChI: InChI=1S/C27H30N2O4/c1-19-9-6-7-13-23(19)27(15-24(31)28-14-8-12-22(18-28)20(2)30)16-25(32)29(26(27)33)17-21-10-4-3-5-11-21/h3-7,9-11,13,22H,8,12,14-18H2,1-2H3
• InChIKey: TVLFXEZAVHZREF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.476442
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0242834
• LogD (pH = 7.4): 3.0242836
• Log P: 3.0242836
• 摩尔折射率: 125.6634 cm^3
• 极化性: 48.570057 Å^3
• 极化表面积: 74.76 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: 3.46
• LOG S: -4.61
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6