3-[(4aR,8aR)-2-(cyclopropylmethyl)-decahydroisoquinolin-4a-yl]phenol

• ChemBase ID: 126607
• Molecular Formular: C19H27NO
• Molecular Mass: 285.42378
• Monoisotopic Mass: 285.20926449
• SMILES: C1CC[C@]2(CCN(C[C@@H]2C1)CC1CC1)c1cc(ccc1)O
• Canonical SMILES: Oc1cccc(c1)[C@]12CCCC[C@H]2CN(CC1)CC1CC1
• InChI: InChI=1S/C19H27NO/c21-18-6-3-5-16(12-18)19-9-2-1-4-17(19)14-20(11-10-19)13-15-7-8-15/h3,5-6,12,15,17,21H,1-2,4,7-11,13-14H2/t17-,19-/m0/s1
• InChIKey: KFIQKMINEHFZSM-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aR,8aR)-2-(cyclopropylmethyl)-decahydroisoquinolin-4a-yl]phenol
• IUPAC Traditional name: 3-[(4aR,8aR)-2-(cyclopropylmethyl)-octahydroisoquinolin-4a-yl]phenol
• Synonyms: Ciprefadol

Database IDs

• CAS Number: 59889-36-0
• PubChem SID: 162220937
• PubChem CID: 333483
• Chemspider ID: 295505
• Wikipedia Title: Ciprefadol

CALCULATED PROPERTIES

• Acid pKa: 9.853017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54762924
• LogD (pH = 7.4): 1.2061751
• Log P: 3.2599726
• Molar Refractivity: 87.0431 cm^3
• Polarizability: 34.15989 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true