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

• ChemBase ID: 561626
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1(C(=O)c2occc2)C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)C(=O)c1ccco1)N1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c1-24-15-20-6-4-17(21-8-11-25-12-9-21)13-16(20)5-7-22(14-20)19(23)18-3-2-10-26-18/h2-3,10,16-17H,4-9,11-15H2,1H3/t16-,17-,20+/m1/s1
• InChIKey: CZDHVMMOAWRXPU-HLIPFELVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4366187
• LogD (pH = 7.4): 0.33416402
• Log P: 1.1031381
• Molar Refractivity: 99.2775 cm^3
• Polarizability: 38.406975 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -2.45
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 4