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

• ChemBase编号: 539224
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CCCC)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: CCCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1cccc(c1)F)C
• InChI: InChI=1S/C23H26FN3O3/c1-3-4-11-26(2)20(28)13-23(18-8-5-9-19(24)12-18)14-21(29)27(22(23)30)16-17-7-6-10-25-15-17/h5-10,12,15H,3-4,11,13-14,16H2,1-2H3
• InChIKey: DLQPXUJZOXUDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-butyl-2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methylacetamide
• 别名: N-butyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1293688
• LogD (pH = 7.4): 2.2001452
• Log P: 2.201147
• 摩尔折射率: 110.7763 cm^3
• 极化性: 42.560944 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.44
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6