(2S)-2-(methoxymethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 710738
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(n2nnnc2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C14H18N6O2/c1-22-9-13-6-3-7-19(13)14(21)16-11-4-2-5-12(8-11)20-10-15-17-18-20/h2,4-5,8,10,13H,3,6-7,9H2,1H3,(H,16,21)/t13-/m0/s1
• InChIKey: MAPNQSPSTYQUHX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methoxymethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-2-(methoxymethyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.118697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7807761
• LogD (pH = 7.4): 0.78077537
• Log P: 0.78077614
• Molar Refractivity: 84.5807 cm^3
• Polarizability: 30.880095 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.18
• LOG S: -2.56
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4