[(3aS,6aS)-2-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 316302
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H22FN3O3/c20-15-5-1-2-6-17(15)26-10-14-8-16(22-21-14)18(25)23-9-13-4-3-7-19(13,11-23)12-24/h1-2,5-6,8,13,24H,3-4,7,9-12H2,(H,21,22)/t13-,19+/m1/s1
• InChIKey: VYOOLJSPQFINRP-YJYMSZOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8045807
• LogD (pH = 7.4): 1.803715
• Log P: 1.8045931
• Molar Refractivity: 94.8707 cm^3
• Polarizability: 35.71435 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -3.22
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5