(2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 315587
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCn1ncnc1)Cc1cscc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cscc1)NC(=O)CCn1cncn1
• InChI: InChI=1S/C16H22N6O2S/c1-17-16(24)14-6-13(8-21(14)7-12-3-5-25-9-12)20-15(23)2-4-22-11-18-10-19-22/h3,5,9-11,13-14H,2,4,6-8H2,1H3,(H,17,24)(H,20,23)/t13-,14+/m1/s1
• InChIKey: QPVHZFHRMLOIQH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-(thiophen-3-ylmethyl)-4-[3-(1,2,4-triazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-1-(3-thienylmethyl)-4-{[3-(1H-1,2,4-triazol-1-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.876694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6938298
• LogD (pH = 7.4): -0.6372009
• Log P: -0.5752498
• 摩尔折射率: 106.4913 cm^3
• 极化性: 36.20366 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.65
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7