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

• ChemBase编号: 314178
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc(c(s1)C)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-14(2)26-17(22-13)4-3-7-21-19(25)16-10-18(24)23(12-16)11-15-5-8-20-9-6-15/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3,(H,21,25)
• InChIKey: DFQHQGXDGWCIOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.242283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59474915
• LogD (pH = 7.4): 0.70395494
• Log P: 0.7055901
• 摩尔折射率: 100.6653 cm^3
• 极化性: 38.606613 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.22
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7