3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 322624
• 分子式: C27H30ClN3O3
• 平均质量: 479.9984
• 单一同位素质量: 479.19756952
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1C(c2cnccc2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C27H30ClN3O3/c28-22-12-4-3-11-21(22)27(17-25(33)31(26(27)34)20-9-1-2-10-20)16-24(32)30-15-6-5-13-23(30)19-8-7-14-29-18-19/h3-4,7-8,11-12,14,18,20,23H,1-2,5-6,9-10,13,15-17H2
• InChIKey: AUSXNZAAXWCZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[2-(pyridin-3-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethyl}-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): 3.5348287
• LogD (pH = 7.4): 3.6024728
• Log P: 3.603426
• 摩尔折射率: 129.7165 cm^3
• 极化性: 50.66688 Å^3
• 极化表面积: 70.58 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: 3.53
• LOG S: -6.0
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5