1-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one

• ChemBase ID: 744770
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(C2=CCCN(C2)CCOCC)c2n(ccc2)CC1)C(=O)C
• Canonical SMILES: CCOCCN1CCC=C(C1)C1N(CCn2c1ccc2)C(=O)C
• InChI: InChI=1S/C18H27N3O2/c1-3-23-13-12-19-8-4-6-16(14-19)18-17-7-5-9-20(17)10-11-21(18)15(2)22/h5-7,9,18H,3-4,8,10-14H2,1-2H3
• InChIKey: UJIBTANWVYJTHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{1-[1-(2-ethoxyethyl)-5,6-dihydro-2H-pyridin-3-yl]-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethanone
• Synonyms: 2-acetyl-1-[1-(2-ethoxyethyl)-1,2,5,6-tetrahydropyridin-3-yl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8155127
• LogD (pH = 7.4): -0.042556662
• Log P: 0.87886137
• Molar Refractivity: 92.7863 cm^3
• Polarizability: 35.539906 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.63
• LOG S: -2.06
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 5