2-(2H-1,3-benzodioxole-5-carbonyl)-1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 849119
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N2O3/c1-2-13-14-4-3-7-18(14)8-9-19(13)17(20)12-5-6-15-16(10-12)22-11-21-15/h3-7,10,13H,2,8-9,11H2,1H3
• InChIKey: JGDOBIJXXLXHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxole-5-carbonyl)-1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxole-5-carbonyl)-1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 2-(1,3-benzodioxol-5-ylcarbonyl)-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6100786
• LogD (pH = 7.4): 2.6100786
• Log P: 2.6100786
• Molar Refractivity: 81.8161 cm^3
• Polarizability: 31.409155 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -3.46
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2