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

• ChemBase编号: 549814
• 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(c(s2)C)C)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-11-12(2)24-15(20-11)8-19-17(23)14-7-16(22)21(10-14)9-13-3-5-18-6-4-13/h3-6,14H,7-10H2,1-2H3,(H,19,23)
• InChIKey: ZWQVDUDRQLBVSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06971164
• LogD (pH = 7.4): 0.17828846
• Log P: 0.17991622
• 摩尔折射率: 91.2109 cm^3
• 极化性: 34.939075 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.0
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5