(4aR,6R,8aS)-2-(3-fluoropyridin-4-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline

• ChemBase ID: 648540
• Molecular Formular: C20H30FN3O2
• Molecular Mass: 363.4695032
• Monoisotopic Mass: 363.23220544
• SMILES: N1(C[C@]2([C@@H](C[C@H](N3CCOCC3)CC2)CC1)COC)c1c(F)cncc1
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)c1ccncc1F)N1CCOCC1
• InChI: InChI=1S/C20H30FN3O2/c1-25-15-20-5-2-17(23-8-10-26-11-9-23)12-16(20)4-7-24(14-20)19-3-6-22-13-18(19)21/h3,6,13,16-17H,2,4-5,7-12,14-15H2,1H3/t16-,17-,20+/m1/s1
• InChIKey: DRWSYZTVUXUQAR-HLIPFELVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6R,8aS)-2-(3-fluoropyridin-4-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinoline
• IUPAC Traditional name: (4aR,6R,8aS)-2-(3-fluoropyridin-4-yl)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinoline
• Synonyms: (4aR*,6R*,8aS*)-2-(3-fluoro-4-pyridinyl)-8a-(methoxymethyl)-6-(4-morpholinyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4389646
• LogD (pH = 7.4): 0.9745199
• Log P: 1.7779725
• Molar Refractivity: 100.5029 cm^3
• Polarizability: 38.587185 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -2.15
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4