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

• ChemBase编号: 431004
• 分子式: C23H32FN3O3
• 平均质量: 417.5168832
• 单一同位素质量: 417.24277012
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCCCCCC1)c1cc(F)ccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCCCCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C23H32FN3O3/c1-25(2)13-14-27-21(29)17-23(22(27)30,18-9-8-10-19(24)15-18)16-20(28)26-11-6-4-3-5-7-12-26/h8-10,15H,3-7,11-14,16-17H2,1-2H3
• InChIKey: OAZIWMPUHWRPKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.593597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.76677895
• LogD (pH = 7.4): 0.9800773
• Log P: 2.1285954
• 摩尔折射率: 113.8101 cm^3
• 极化性: 43.871857 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.81
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5