(4aS,8aR)-2-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-decahydroisoquinoline

• ChemBase ID: 562920
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H23FN2O3/c21-16-6-3-7-17(10-16)25-13-19-22-18(12-26-19)20(24)23-9-8-14-4-1-2-5-15(14)11-23/h3,6-7,10,12,14-15H,1-2,4-5,8-9,11,13H2/t14-,15-/m0/s1
• InChIKey: JWCVLBBMUSSLCT-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3094196
• LogD (pH = 7.4): 3.3094196
• Log P: 3.3094196
• Molar Refractivity: 94.4484 cm^3
• Polarizability: 36.088253 Å^3
• Polar Surface Area: 55.57 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: 3.28
• LOG S: -4.48
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4