(4aS,8aR)-2-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-decahydroisoquinoline

• ChemBase ID: 406387
• Molecular Formular: C20H22F2N2O3
• Molecular Mass: 376.3970864
• Monoisotopic Mass: 376.15984901
• SMILES: c1(C(=O)N2C[C@H]3[C@H](CC2)CCCC3)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C20H22F2N2O3/c21-16-6-3-7-17(22)19(16)26-12-15-10-18(23-27-15)20(25)24-9-8-13-4-1-2-5-14(13)11-24/h3,6-7,10,13-14H,1-2,4-5,8-9,11-12H2/t13-,14-/m0/s1
• InChIKey: LCLQCLHYYOPUJR-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-2-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aR)-2-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aR*)-2-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7216103
• LogD (pH = 7.4): 3.7216103
• Log P: 3.7216103
• Molar Refractivity: 95.9479 cm^3
• Polarizability: 35.843227 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: 3.49
• LOG S: -5.36
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4