3-[2-(3-acetylpiperidin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 391551
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CC(C(=O)C)CCC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCCC(C2)C(=O)C)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C23H28N2O5/c1-15(26)16-4-3-11-24(14-16)20(27)12-23(17-5-9-19(30-2)10-6-17)13-21(28)25(22(23)29)18-7-8-18/h5-6,9-10,16,18H,3-4,7-8,11-14H2,1-2H3
• InChIKey: FFNGROLAWFCCPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-acetylpiperidin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(3-acetylpiperidin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(3-acetyl-1-piperidinyl)-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

理论计算性质

Provided by Chembridge

• Log P: 1.28
• LOG S: -3.56
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 109.684 cm^3
• 极化性: 42.72554 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.492868
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0942823
• LogD (pH = 7.4): 1.0942824
• Log P: 1.0942824