1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase ID: 668328
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(C(c2n(ccc2)CC1)C)C(=O)CCN1OCCCC1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CCN1CCCCO1
• InChI: InChI=1S/C15H23N3O2/c1-13-14-5-4-7-16(14)10-11-18(13)15(19)6-9-17-8-2-3-12-20-17/h4-5,7,13H,2-3,6,8-12H2,1H3
• InChIKey: DEEQZFBINUBXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC Traditional name: 1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: 1-methyl-2-[3-(1,2-oxazinan-2-yl)propanoyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7569192
• LogD (pH = 7.4): 0.7575144
• Log P: 0.75752205
• Molar Refractivity: 77.4763 cm^3
• Polarizability: 30.261171 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -2.78
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 3