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

• ChemBase ID: 831799
• Molecular Formular: C13H22N6O
• Molecular Mass: 278.35338
• Monoisotopic Mass: 278.18550935
• SMILES: n1n(cc(n1)CN1CCCC1)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C13H22N6O/c1-14-13(20)12-6-11(7-15-12)19-9-10(16-17-19)8-18-4-2-3-5-18/h9,11-12,15H,2-8H2,1H3,(H,14,20)/t11-,12+/m1/s1
• InChIKey: PPPDIXNSDPKMDA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -2.0
• LOG S: -0.83

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.969867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.7096963
• LogD (pH = 7.4): -2.789621
• Log P: -0.86063236
• Molar Refractivity: 86.7197 cm^3
• Polarizability: 29.338583 Å^3
• Polar Surface Area: 75.08 Å^2