1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 357853
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCCC1)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C20H26FN3O3/c1-22(2)10-11-24-18(26)14-20(19(24)27,15-6-5-7-16(21)12-15)13-17(25)23-8-3-4-9-23/h5-7,12H,3-4,8-11,13-14H2,1-2H3
• InChIKey: QOZXZJKQFUCLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.593597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1004848
• LogD (pH = 7.4): -0.3536287
• Log P: 0.7948894
• 摩尔折射率: 100.0071 cm^3
• 极化性: 38.36943 Å^3

Provided by Chembridge

• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.47