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

• ChemBase编号: 569545
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)CC(C(=O)NCc2nc(cs2)CC)C1)Cc1cnccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C17H20N4O2S/c1-2-14-11-24-15(20-14)8-19-17(23)13-6-16(22)21(10-13)9-12-4-3-5-18-7-12/h3-5,7,11,13H,2,6,8-10H2,1H3,(H,19,23)
• InChIKey: VIEHIYPLJZKJOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.153022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16219178
• LogD (pH = 7.4): 0.23357934
• Log P: 0.23459125
• 摩尔折射率: 90.7815 cm^3
• 极化性: 35.016872 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: 0.4
• LOG S: -0.75
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6