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

• ChemBase ID: 474484
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H21N3O3/c22-11-18-7-3-4-12(18)9-21(10-18)17(24)15-8-14(19-20-15)13-5-1-2-6-16(13)23/h1-2,5-6,8,12,22-23H,3-4,7,9-11H2,(H,19,20)/t12-,18+/m1/s1
• InChIKey: DVVFCMXHFUNPEL-XIKOKIGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-(5-{[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.803539
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4385271
• LogD (pH = 7.4): 1.4220963
• Log P: 1.4387493
• Molar Refractivity: 90.6956 cm^3
• Polarizability: 35.4273 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.6
• LOG S: -1.8
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3