(4aS,8aR)-2-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-decahydroisoquinoline

• ChemBase ID: 817354
• Molecular Formular: C19H24FN3O
• Molecular Mass: 329.4117632
• Monoisotopic Mass: 329.19034062
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: Fc1ccccc1Cc1noc(n1)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C19H24FN3O/c20-17-8-4-3-6-15(17)11-18-21-19(24-22-18)13-23-10-9-14-5-1-2-7-16(14)12-23/h3-4,6,8,14,16H,1-2,5,7,9-13H2/t14-,16-/m0/s1
• InChIKey: CFWVQTPHNNANEK-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0506866
• LogD (pH = 7.4): 3.7533648
• Log P: 4.2112794
• Molar Refractivity: 92.6685 cm^3
• Polarizability: 34.93609 Å^3
• Polar Surface Area: 42.16 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: 4.16
• LOG S: -3.69
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4