N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 410017
• 分子式: C15H14F2N4O2S
• 平均质量: 352.3590664
• 单一同位素质量: 352.08055315
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(sc1)N)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(c(c1)F)F)NCc1csc(n1)N
• InChI: InChI=1S/C15H14F2N4O2S/c16-11-2-1-10(4-12(11)17)21-6-8(3-13(21)22)14(23)19-5-9-7-24-15(18)20-9/h1-2,4,7-8H,3,5-6H2,(H2,18,20)(H,19,23)
• InChIKey: YNKYNEGEULUHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(3,4-difluorophenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.358677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6717259
• LogD (pH = 7.4): 0.70246464
• Log P: 0.7028763
• 摩尔折射率: 83.6423 cm^3
• 极化性: 31.14885 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.73
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4