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

• ChemBase ID: 396869
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2[C@H](CC1)CCCC2)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CC[C@H]2[C@H](C1)CCCC2)C
• InChI: InChI=1S/C22H30N2O3/c1-15-19(14-24-12-11-16-7-4-5-8-17(16)13-24)23-22(27-15)18-9-6-10-20(25-2)21(18)26-3/h6,9-10,16-17H,4-5,7-8,11-14H2,1-3H3/t16-,17-/m0/s1
• InChIKey: YFQJCRWPWPQCEV-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8266672
• LogD (pH = 7.4): 2.5596151
• Log P: 3.7747643
• Molar Refractivity: 116.5276 cm^3
• Polarizability: 41.872368 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.77
• LOG S: -3.67
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3