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

• ChemBase编号: 752465
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nccs1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCc1nccs1
• InChI: InChI=1S/C16H18N4O2S/c21-15-8-13(11-20(15)10-12-2-1-4-17-9-12)16(22)19-5-3-14-18-6-7-23-14/h1-2,4,6-7,9,13H,3,5,8,10-11H2,(H,19,22)
• InChIKey: LGRTZWIGUZIYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43296063
• LogD (pH = 7.4): -0.36131653
• Log P: -0.36030203
• 摩尔折射率: 86.2625 cm^3
• 极化性: 33.265377 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: -0.42
• LOG S: -1.26
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6