N-[(1S,2R)-2-aminocyclobutyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 489124
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: n1(nnnc1)c1ccc(CC(=O)N[C@@H]2[C@@H](CC2)N)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C13H16N6O/c14-11-5-6-12(11)16-13(20)7-9-1-3-10(4-2-9)19-8-15-17-18-19/h1-4,8,11-12H,5-7,14H2,(H,16,20)/t11-,12+/m1/s1
• InChIKey: JSHWAZHDIMUKKP-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.185171
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.161556
• LogD (pH = 7.4): -2.0242393
• Log P: -0.2065003
• Molar Refractivity: 75.8506 cm^3
• Polarizability: 28.718145 Å^3
• Polar Surface Area: 98.72 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: -1.17
• LOG S: -1.5
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4