1-cyclopentyl-3-(3-fluorophenyl)-3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 361901
• 分子式: C27H30FN3O4
• 平均质量: 479.5432032
• 单一同位素质量: 479.22203468
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(CC1)(c1ncccc1)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCC(CC2)(O)c2ccccn2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H30FN3O4/c28-20-7-5-6-19(16-20)26(18-24(33)31(25(26)34)21-8-1-2-9-21)17-23(32)30-14-11-27(35,12-15-30)22-10-3-4-13-29-22/h3-7,10,13,16,21,35H,1-2,8-9,11-12,14-15,17-18H2
• InChIKey: DZVLCHRDJSRQNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.365747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8189018
• LogD (pH = 7.4): 1.859089
• Log P: 1.8596286
• 摩尔折射率: 126.5578 cm^3
• 极化性: 49.109848 Å^3
• 极化表面积: 90.81 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: 1
• Log P: 1.17
• LOG S: -6.94
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5