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

• ChemBase编号: 355416
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(C(=O)C)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCCC(C2)C(=O)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C25H32N2O5/c1-17(28)18-7-6-12-26(16-18)22(29)14-25(19-8-5-11-21(13-19)32-2)15-23(30)27(24(25)31)20-9-3-4-10-20/h5,8,11,13,18,20H,3-4,6-7,9-10,12,14-16H2,1-2H3
• InChIKey: QLSIPIGBGHBEMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.490467
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9834195
• LogD (pH = 7.4): 1.9834197
• Log P: 1.9834197
• 摩尔折射率: 118.886 cm^3
• 极化性: 46.396015 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.53
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5