(4aS,8aS)-2-({3-[3-(dimethylamino)propoxy]phenyl}methyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 517382
• Molecular Formular: C21H34N2O2
• Molecular Mass: 346.50686
• Monoisotopic Mass: 346.26202834
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1cc(OCCCN(C)C)ccc1
• Canonical SMILES: CN(CCCOc1cccc(c1)CN1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C21H34N2O2/c1-22(2)12-6-14-25-20-9-5-7-18(15-20)16-23-13-11-21(24)10-4-3-8-19(21)17-23/h5,7,9,15,19,24H,3-4,6,8,10-14,16-17H2,1-2H3/t19-,21-/m0/s1
• InChIKey: HSYIRWQSWBKVAO-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.059954
• LogD (pH = 7.4): -0.9810372
• Log P: 2.4169006
• Molar Refractivity: 104.0501 cm^3
• Polarizability: 40.853992 Å^3
• Polar Surface Area: 35.94 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: 2.28
• LOG S: -2.67
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7