5-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 718968
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: N1(C(=O)CC(C(=O)NCc2nc(cs2)c2ccccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4O2S/c26-20-10-16(12-25(20)13-17-8-4-5-9-22-17)21(27)23-11-19-24-18(14-28-19)15-6-2-1-3-7-15/h1-9,14,16H,10-13H2,(H,23,27)
• InChIKey: OUUUWNPVZJZHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.334344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4995282
• LogD (pH = 7.4): 1.5170046
• Log P: 1.5172328
• 摩尔折射率: 105.8051 cm^3
• 极化性: 42.32002 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.76
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6