2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 482452
• 分子式: C24H23FN4O3S
• 平均质量: 466.5278232
• 单一同位素质量: 466.14748984
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nc(sc1)C)C)c1cc(F)ccc1)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2csc(n2)C)C)CC(=O)N(C1=O)Cc1cccnc1
• InChI: InChI=1S/C24H23FN4O3S/c1-16-27-20(15-33-16)14-28(2)21(30)10-24(18-6-3-7-19(25)9-18)11-22(31)29(23(24)32)13-17-5-4-8-26-12-17/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: LRKGKGIAOMNZCM-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-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[3-(3-fluorophenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.562893
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3922898
• LogD (pH = 7.4): 1.4640362
• Log P: 1.4650506
• 摩尔折射率: 120.6422 cm^3
• 极化性: 46.217834 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -4.53
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7