(2R,6S)-4-{1-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,6-dimethylmorpholine

• ChemBase ID: 822938
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C(C)C)C(N1C[C@H](O[C@H](C1)C)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(c1nc(nn1c1ccc2c(c1)OCO2)C(C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-12(2)19-21-20(15(5)23-9-13(3)27-14(4)10-23)24(22-19)16-6-7-17-18(8-16)26-11-25-17/h6-8,12-15H,9-11H2,1-5H3/t13-,14+,15?
• InChIKey: MAADYYNCTNZYNX-YIONKMFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-{1-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-{1-[2-(2H-1,3-benzodioxol-5-yl)-5-isopropyl-1,2,4-triazol-3-yl]ethyl}-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-{1-[1-(1,3-benzodioxol-5-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]ethyl}-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5697315
• LogD (pH = 7.4): 3.8555346
• Log P: 3.8607223
• Molar Refractivity: 103.4622 cm^3
• Polarizability: 40.65067 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.6
• LOG S: -3.98
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 4