N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 831208
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: n1(nnnc1)c1cc(c(C(=O)N[C@H]2C[C@H](N)CC2)cc1)O
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C13H16N6O2/c14-8-1-2-9(5-8)16-13(21)11-4-3-10(6-12(11)20)19-7-15-17-18-19/h3-4,6-9,20H,1-2,5,14H2,(H,16,21)/t8-,9-/m1/s1
• InChIKey: ALYLRQNHZDGZJQ-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-hydroxy-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.011189
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.6438406
• LogD (pH = 7.4): -1.3142918
• Log P: -0.69581854
• Molar Refractivity: 78.6455 cm^3
• Polarizability: 29.144068 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.12
• LOG S: -1.93
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 3