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

• ChemBase编号: 601540
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)CC)Cc1ncccc1
• Canonical SMILES: CCc1scc(n1)CCNC(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2S/c1-2-16-21-15(12-25-16)6-8-20-18(24)13-9-17(23)22(10-13)11-14-5-3-4-7-19-14/h3-5,7,12-13H,2,6,8-11H2,1H3,(H,20,24)
• InChIKey: PGFNZOWOARVOIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5338677
• LogD (pH = 7.4): 0.55282915
• Log P: 0.55307585
• 摩尔折射率: 94.9587 cm^3
• 极化性: 36.85225 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: -0.03
• LOG S: -1.8
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7