3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 353000
• 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)N1CCC(CC1)c1ccncc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C27H30ClN3O3/c28-23-8-4-3-7-22(23)27(18-25(33)31(26(27)34)21-5-1-2-6-21)17-24(32)30-15-11-20(12-16-30)19-9-13-29-14-10-19/h3-4,7-10,13-14,20-21H,1-2,5-6,11-12,15-18H2
• InChIKey: QSAPJIZXDCOUCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.530197
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1248672
• LogD (pH = 7.4): 3.238293
• Log P: 3.2400088
• 摩尔折射率: 130.0773 cm^3
• 极化性: 50.66876 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: 3.38
• LOG S: -6.38
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5