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

• ChemBase ID: 570171
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H21N3O3/c1-11-4-5-15(23-11)13-7-14(19-18-13)16(22)20-8-12-3-2-6-17(12,9-20)10-21/h4-5,7,12,21H,2-3,6,8-10H2,1H3,(H,18,19)/t12-,17+/m1/s1
• InChIKey: ALDVCPSJURHVFM-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.666136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0018322
• LogD (pH = 7.4): 0.9797814
• Log P: 1.0021226
• Molar Refractivity: 86.2553 cm^3
• Polarizability: 33.472023 Å^3
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -2.99
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 3