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

• ChemBase编号: 323196
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: C1(=O)C(CC(=O)N1C1CCCC1)(CC(=O)N1CCC(CC1)Oc1cnccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCC(CC2)Oc2cccnc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C28H33N3O5/c1-35-22-10-8-20(9-11-22)28(18-26(33)31(27(28)34)21-5-2-3-6-21)17-25(32)30-15-12-23(13-16-30)36-24-7-4-14-29-19-24/h4,7-11,14,19,21,23H,2-3,5-6,12-13,15-18H2,1H3
• InChIKey: DBLGWTUGIFTCFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578045
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7910737
• LogD (pH = 7.4): 1.8583672
• Log P: 1.8593149
• 摩尔折射率: 132.9343 cm^3
• 极化性: 52.00633 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.24
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6