(4aS,8aS)-2-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 828635
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1cc(OCCCn2cncc2)ccc1
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)Cc1cccc(c1)OCCCn1ccnc1
• InChI: InChI=1S/C22H31N3O2/c26-22-8-2-1-6-20(22)17-25(12-9-22)16-19-5-3-7-21(15-19)27-14-4-11-24-13-10-23-18-24/h3,5,7,10,13,15,18,20,26H,1-2,4,6,8-9,11-12,14,16-17H2/t20-,22-/m0/s1
• InChIKey: PBXWYTBHFDMZOQ-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-({3-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-{3-[3-(1H-imidazol-1-yl)propoxy]benzyl}octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3948746
• LogD (pH = 7.4): 0.6915961
• Log P: 2.305183
• Molar Refractivity: 107.9715 cm^3
• Polarizability: 41.959324 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.26
• LOG S: -2.82
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7