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

• ChemBase ID: 563263
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1c(noc1CN1C[C@H]2[C@H](CC1)CCCC2)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CC[C@@H]2[C@@H](C1)CN(CC2)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-2-4-15-10-22(8-7-13(15)3-1)11-18-20-19(21-25-18)14-5-6-16-17(9-14)24-12-23-16/h5-6,9,13,15H,1-4,7-8,10-12H2/t13-,15-/m0/s1
• InChIKey: WRWVNNBKOOQWHQ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1717947
• LogD (pH = 7.4): 2.960558
• Log P: 3.7886295
• Molar Refractivity: 104.2838 cm^3
• Polarizability: 36.66479 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.71
• LOG S: -2.51
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 3