2-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 518779
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: N1(C(c2n(ccc2)CC1)C)Cc1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C17H20N2O3/c1-12-14-4-3-5-18(14)6-7-19(12)10-13-8-16-17(22-11-21-16)9-15(13)20-2/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: UFWKYKPARZTDNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 2-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7330999
• LogD (pH = 7.4): 2.542009
• Log P: 2.5732894
• Molar Refractivity: 83.4262 cm^3
• Polarizability: 32.528557 Å^3
• Polar Surface Area: 35.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -2.91
• Polar Surface Area: 35.86 Å^2
• Rotatable Bonds: 3