(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(2-methylphenyl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 460352
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1c(C)cccc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C23H36N2O2/c1-19-5-3-4-6-20(19)16-24-10-8-21-15-22(25-11-13-27-14-12-25)7-9-23(21,17-24)18-26-2/h3-6,21-22H,7-18H2,1-2H3/t21-,22-,23+/m1/s1
• InChIKey: SIFSQOPXBORGNJ-ZLNRFVROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(2-methylphenyl)methyl]-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-8a-(methoxymethyl)-2-[(2-methylphenyl)methyl]-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-8a-(methoxymethyl)-2-(2-methylbenzyl)-6-(4-morpholinyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5212545
• LogD (pH = 7.4): 0.27378163
• Log P: 3.1997173
• Molar Refractivity: 111.5987 cm^3
• Polarizability: 43.821793 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -3.05
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5