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

• ChemBase编号: 487860
• 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)N1CC(COC)CCC1)c1c(F)cccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1F
• InChI: InChI=1S/C23H32FN3O4/c1-25(2)11-12-27-21(29)14-23(22(27)30,18-8-4-5-9-19(18)24)13-20(28)26-10-6-7-17(15-26)16-31-3/h4-5,8-9,17H,6-7,10-16H2,1-3H3
• InChIKey: WIMWKHGBFMDMTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.501993
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.042939
• LogD (pH = 7.4): -0.2960826
• Log P: 0.8524355
• 摩尔折射率: 115.6608 cm^3
• 极化性: 44.592438 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.71
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6