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

• ChemBase编号: 500892
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCC(CC1)Oc1cnccc1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCC(CC1)Oc1cccnc1)c1ccccc1F)C
• InChI: InChI=1S/C26H31FN4O4/c1-29(2)14-15-31-24(33)17-26(25(31)34,21-7-3-4-8-22(21)27)16-23(32)30-12-9-19(10-13-30)35-20-6-5-11-28-18-20/h3-8,11,18-19H,9-10,12-17H2,1-2H3
• InChIKey: UZSKPHGZNGXQPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.501993
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1399846
• LogD (pH = 7.4): -0.325835
• Log P: 0.8236307
• 摩尔折射率: 128.2934 cm^3
• 极化性: 49.58442 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.17
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7