N-[2-(diethylamino)ethyl]-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 354750
• 分子式: C25H31FN4O3
• 平均质量: 454.5370432
• 单一同位素质量: 454.23801909
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCN(CC)CC)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: CCN(CCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F)C)CC
• InChI: InChI=1S/C25H31FN4O3/c1-4-29(5-2)13-12-28(3)22(31)15-25(20-9-6-10-21(26)14-20)16-23(32)30(24(25)33)18-19-8-7-11-27-17-19/h6-11,14,17H,4-5,12-13,15-16,18H2,1-3H3
• InChIKey: GHLYLZVUQFHKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• 别名: N-[2-(diethylamino)ethyl]-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.562899
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6699466
• LogD (pH = 7.4): -0.01214517
• Log P: 1.6095085
• 摩尔折射率: 124.419 cm^3
• 极化性: 47.761856 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.96
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7