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

• ChemBase编号: 627288
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1n(cc(n1)CNC(=O)Cc1ccccc1)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N6O2/c1-18-17(25)15-8-14(10-19-15)23-11-13(21-22-23)9-20-16(24)7-12-5-3-2-4-6-12/h2-6,11,14-15,19H,7-10H2,1H3,(H,18,25)(H,20,24)/t14-,15+/m1/s1
• InChIKey: MMTKNDOACOFHIO-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.731211
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5107453
• LogD (pH = 7.4): -2.1179097
• Log P: -0.42887172
• 摩尔折射率: 103.2751 cm^3
• 极化性: 35.662395 Å^3
• 极化表面积: 100.94 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: 5
• 质子供体: 3
• Log P: -1.83
• LOG S: -1.44
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6