N-[2-(diethylamino)ethyl]-2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 458831
• 分子式: C23H35FN4O3
• 平均质量: 434.5474032
• 单一同位素质量: 434.26931922
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CCN(CC)CC)C)c1cc(F)ccc1
• Canonical SMILES: CCN(CCN(C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1cccc(c1)F)C)CC
• InChI: InChI=1S/C23H35FN4O3/c1-6-27(7-2)13-12-26(5)20(29)16-23(18-9-8-10-19(24)15-18)17-21(30)28(22(23)31)14-11-25(3)4/h8-10,15H,6-7,11-14,16-17H2,1-5H3
• InChIKey: XWLJMOABIOSCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-2-{1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl}-N-methylacetamide
• 别名: N-[2-(diethylamino)ethyl]-2-[1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.593603
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9816985
• LogD (pH = 7.4): -1.6478175
• Log P: 1.1213523
• 摩尔折射率: 119.9824 cm^3
• 极化性: 46.121582 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.74
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7