(2S,4R)-1-cyclopropanecarbonyl-N-ethyl-4-[2-(pyridin-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 442435
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: N1(C(=O)C2CC2)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CSc1ncccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)C1CC1)NC(=O)CSc1ccccn1
• InChI: InChI=1S/C18H24N4O3S/c1-2-19-17(24)14-9-13(10-22(14)18(25)12-6-7-12)21-15(23)11-26-16-5-3-4-8-20-16/h3-5,8,12-14H,2,6-7,9-11H2,1H3,(H,19,24)(H,21,23)/t13-,14+/m1/s1
• InChIKey: NWLKDPPQGWAWEC-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-cyclopropanecarbonyl-N-ethyl-4-[2-(pyridin-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-cyclopropanecarbonyl-N-ethyl-4-[2-(pyridin-2-ylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(cyclopropylcarbonyl)-N-ethyl-4-{[(pyridin-2-ylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.715003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0041991486
• LogD (pH = 7.4): -0.0013871216
• Log P: -0.0013511244
• 摩尔折射率: 99.4781 cm^3
• 极化性: 38.644173 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.38
• LOG S: -2.93
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7