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

• ChemBase编号: 371323
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)CC(C(=O)NCc2sc(nc2CC)C)C1)Cc1ncccc1
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CC(=O)N(C1)Cc1ccccn1)C
• InChI: InChI=1S/C18H22N4O2S/c1-3-15-16(25-12(2)21-15)9-20-18(24)13-8-17(23)22(10-13)11-14-6-4-5-7-19-14/h4-7,13H,3,8-11H2,1-2H3,(H,20,24)
• InChIKey: TZQBVVSIVKMGIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.962787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47934803
• LogD (pH = 7.4): 0.49815607
• Log P: 0.49840084
• 摩尔折射率: 95.1571 cm^3
• 极化性: 36.771282 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: 1.4
• LOG S: -1.71
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6