(2S,4S)-4-amino-N-methyl-1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 641625
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1ccc(n2ncnc2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)n1ncnc1)N
• InChI: InChI=1S/C15H20N6O/c1-17-15(22)14-6-12(16)8-20(14)7-11-2-4-13(5-3-11)21-10-18-9-19-21/h2-5,9-10,12,14H,6-8,16H2,1H3,(H,17,22)/t12-,14-/m0/s1
• InChIKey: DLYCZKFQUOBYQH-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-[4-(1H-1,2,4-triazol-1-yl)benzyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.53364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.679451
• LogD (pH = 7.4): -2.3771496
• Log P: -0.42816743
• 摩尔折射率: 85.2017 cm^3
• 极化性: 32.940033 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.78
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4