(4aS,8aS)-2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 348451
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H23N3O2/c21-17-7-2-1-3-13(17)11-20(10-8-17)12-14-4-5-16(22-14)15-6-9-18-19-15/h4-6,9,13,21H,1-3,7-8,10-12H2,(H,18,19)/t13-,17-/m0/s1
• InChIKey: GYWGVSUJEZRINE-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.184307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.343572
• LogD (pH = 7.4): 0.28662223
• Log P: 1.813475
• Molar Refractivity: 85.4224 cm^3
• Polarizability: 34.06537 Å^3
• Polar Surface Area: 65.29 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: 2.64
• LOG S: -2.65
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 3