3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 474733
• 分子式: C26H31ClN4O3
• 平均质量: 483.00234
• 单一同位素质量: 482.20846855
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2n(ccn2)C)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccn1C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C26H31ClN4O3/c1-29-15-13-28-24(29)21-12-6-7-14-30(21)22(32)16-26(19-10-4-5-11-20(19)27)17-23(33)31(25(26)34)18-8-2-3-9-18/h4-5,10-11,13,15,18,21H,2-3,6-9,12,14,16-17H2,1H3
• InChIKey: DAZPFFIADYZOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-[2-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.530184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.644482
• LogD (pH = 7.4): 3.1367555
• Log P: 3.15166
• 摩尔折射率: 129.127 cm^3
• 极化性: 50.16282 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.62
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5