2-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 340784
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C16H18N4O2/c21-15-4-2-1-3-11(15)12-7-13(19-18-12)16(22)20-6-5-10-8-17-9-14(10)20/h1-4,7,10,14,17,21H,5-6,8-9H2,(H,18,19)/t10-,14+/m0/s1
• InChIKey: NVMSUYBYDJKILN-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-{5-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-1H-pyrazol-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.792337
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4012349
• LogD (pH = 7.4): -1.6668205
• Log P: -0.5974401
• Molar Refractivity: 83.2156 cm^3
• Polarizability: 32.649338 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.22
• LOG S: -1.06
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 2