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

• ChemBase ID: 714692
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)Cc1occc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C20H32N2O3/c1-23-16-20-6-4-18(22-8-11-24-12-9-22)13-17(20)5-7-21(15-20)14-19-3-2-10-25-19/h2-3,10,17-18H,4-9,11-16H2,1H3/t17-,18-,20+/m1/s1
• InChIKey: XJWHUCNILNLCDU-GGPKGHCWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.6995897
• LogD (pH = 7.4): -0.37255865
• Log P: 1.7465425
• Molar Refractivity: 98.9484 cm^3
• Polarizability: 38.905693 Å^3
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.21
• LOG S: -1.77
• Polar Surface Area: 38.08 Å^2
• Rotatable Bonds: 5