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

• ChemBase编号: 677613
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(cs1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N3O2S/c23-18-10-14(11-22(18)15-6-7-15)19(24)20-9-8-17-21-16(12-25-17)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11H2,(H,20,24)
• InChIKey: XGXOERLSQNFRRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.44958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6315013
• LogD (pH = 7.4): 1.6315371
• Log P: 1.6315376
• 摩尔折射率: 95.7822 cm^3
• 极化性: 38.42305 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6