(2S,4R)-N-methyl-4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-1-(pyrimidin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 591022
• 分子式: C15H20N8O2S
• 平均质量: 376.4367
• 单一同位素质量: 376.14299292
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CSc1n(cnn1)C)c1ncccn1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1ncccn1)NC(=O)CSc1nncn1C
• InChI: InChI=1S/C15H20N8O2S/c1-16-13(25)11-6-10(7-23(11)14-17-4-3-5-18-14)20-12(24)8-26-15-21-19-9-22(15)2/h3-5,9-11H,6-8H2,1-2H3,(H,16,25)(H,20,24)/t10-,11+/m1/s1
• InChIKey: ZEMVNQUGOIKLHH-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-1-(pyrimidin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamido}-1-(pyrimidin-2-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-({[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)-1-pyrimidin-2-yl-L-prolinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.27
• 极化表面积: 117.93 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.328427
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.267966
• LogD (pH = 7.4): -1.2662563
• Log P: -1.2662345
• 摩尔折射率: 99.5523 cm^3
• 极化性: 36.583584 Å^3
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 6