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

• ChemBase编号: 412126
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CC(C(=O)NCc2sc(nc2C)CCC)C1)Cc1cnccc1
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-5-17-22-13(2)16(26-17)10-21-19(25)15-8-18(24)23(12-15)11-14-6-4-7-20-9-14/h4,6-7,9,15H,3,5,8,10-12H2,1-2H3,(H,21,25)
• InChIKey: CQFCOPZSBUEKFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.014563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78802586
• LogD (pH = 7.4): 0.86047286
• Log P: 0.86149764
• 摩尔折射率: 100.2803 cm^3
• 极化性: 38.605057 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: 0.58
• LOG S: -1.11
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7