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

• ChemBase ID: 592482
• Molecular Formular: C23H36N2O3
• Molecular Mass: 388.54354
• Monoisotopic Mass: 388.27259302
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)CCOc1ccccc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)CCOc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C23H36N2O3/c1-26-19-23-9-7-21(25-12-14-27-15-13-25)17-20(23)8-10-24(18-23)11-16-28-22-5-3-2-4-6-22/h2-6,20-21H,7-19H2,1H3/t20-,21-,23+/m1/s1
• InChIKey: PNJLKBQADBXZRH-XPNTWCBSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.9989672
• LogD (pH = 7.4): 0.18328531
• Log P: 2.6058724
• Molar Refractivity: 112.4971 cm^3
• Polarizability: 44.566204 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.44
• LOG S: -3.11
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 7