2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 534690
• 分子式: C24H22FN3O3S
• 平均质量: 451.5131832
• 单一同位素质量: 451.1365908
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cscc1)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2cscc2)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C24H22FN3O3S/c1-27(14-18-7-9-32-16-18)21(29)11-24(19-5-2-6-20(25)10-19)12-22(30)28(23(24)31)15-17-4-3-8-26-13-17/h2-10,13,16H,11-12,14-15H2,1H3
• InChIKey: JBDVDOFGYBPDPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3103848
• LogD (pH = 7.4): 2.3811612
• Log P: 2.3821633
• 摩尔折射率: 118.6211 cm^3
• 极化性: 45.30539 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.9
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7