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

• ChemBase ID: 641625
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-methyl-1-[4-(1H-1,2,4-triazol-1-yl)benzyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.53364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.679451
• LogD (pH = 7.4): -2.3771496
• Log P: -0.42816743
• Molar Refractivity: 85.2017 cm^3
• Polarizability: 32.940033 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.09
• LOG S: -2.78
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 4