(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-2-(2-phenylethyl)-decahydroisoquinoline

• ChemBase ID: 387060
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)CCc1ccccc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)CCc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C23H36N2O2/c1-26-19-23-10-7-22(25-13-15-27-16-14-25)17-21(23)9-12-24(18-23)11-8-20-5-3-2-4-6-20/h2-6,21-22H,7-19H2,1H3/t21-,22-,23+/m1/s1
• InChIKey: RSJHLGYFVXAXQW-ZLNRFVROSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.758504
• LogD (pH = 7.4): 0.0044908025
• Log P: 2.974957
• Molar Refractivity: 111.3125 cm^3
• Polarizability: 43.82466 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -3.1
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6