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

• ChemBase编号: 559303
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nc(cs1)CNC(=O)C1CN(C(=O)C1)Cc1ncccc1)N(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H21N5O2S/c1-21(2)17-20-14(11-25-17)8-19-16(24)12-7-15(23)22(9-12)10-13-5-3-4-6-18-13/h3-6,11-12H,7-10H2,1-2H3,(H,19,24)
• InChIKey: CDUFZOLXAIUBKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26665616
• LogD (pH = 7.4): 0.2845235
• Log P: 0.28475642
• 摩尔折射率: 95.0936 cm^3
• 极化性: 36.245476 Å^3
• 极化表面积: 78.43 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: -1.5
• LOG S: -0.55
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6