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

• ChemBase ID: 529978
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCN1OCCCC1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C16H25N3O2/c1-2-14-15-6-5-8-17(15)11-12-19(14)16(20)7-10-18-9-3-4-13-21-18/h5-6,8,14H,2-4,7,9-13H2,1H3
• InChIKey: PHGVNYNJUHUDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-ethyl-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-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: 1-ethyl-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): 1.2794417
• LogD (pH = 7.4): 1.2800368
• Log P: 1.2800444
• Molar Refractivity: 82.0003 cm^3
• Polarizability: 32.100723 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.27
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 4