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

• ChemBase编号: 397016
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N2CCC(CC2)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C24H32N2O4/c1-17-10-12-25(13-11-17)21(27)15-24(18-6-5-9-20(14-18)30-2)16-22(28)26(23(24)29)19-7-3-4-8-19/h5-6,9,14,17,19H,3-4,7-8,10-13,15-16H2,1-2H3
• InChIKey: JQANOTOKONHTGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.57511
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5621612
• LogD (pH = 7.4): 2.5621612
• Log P: 2.5621612
• 摩尔折射率: 113.7976 cm^3
• 极化性: 44.462852 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -5.14
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4