1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-{2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 347301
• 分子式: C23H32FN3O4
• 平均质量: 433.5162832
• 单一同位素质量: 433.23768474
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1C(CCO)CCCC1)c1c(F)cccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1F
• InChI: InChI=1S/C23H32FN3O4/c1-25(2)12-13-27-21(30)16-23(22(27)31,18-8-3-4-9-19(18)24)15-20(29)26-11-6-5-7-17(26)10-14-28/h3-4,8-9,17,28H,5-7,10-16H2,1-2H3
• InChIKey: DNPVNJRZXHOCDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.24
• 极化表面积: 81.16 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.922151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2262917
• LogD (pH = 7.4): -0.47943524
• Log P: 0.6690829
• 摩尔折射率: 115.436 cm^3
• 极化性: 44.52232 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 8