(2S,4R)-N,N-diethyl-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 827332
• Molecular Formular: C13H23N5O2
• Molecular Mass: 281.35402
• Monoisotopic Mass: 281.185175
• SMILES: n1n(cc(n1)COC)[C@@H]1C[C@@H](C(=O)N(CC)CC)NC1
• Canonical SMILES: COCc1nnn(c1)[C@H]1CN[C@@H](C1)C(=O)N(CC)CC
• InChI: InChI=1S/C13H23N5O2/c1-4-17(5-2)13(19)12-6-11(7-14-12)18-8-10(9-20-3)15-16-18/h8,11-12,14H,4-7,9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: XJOPUVFQFKOECZ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4866076
• LogD (pH = 7.4): -2.11544
• Log P: -0.39475787
• Molar Refractivity: 86.597 cm^3
• Polarizability: 29.247265 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.87
• LOG S: -1.82
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6