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

• ChemBase ID: 756774
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCN1C(=O)CCCCC1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C18H27N3O2/c1-2-15-16-7-6-11-19(16)13-14-21(15)18(23)9-12-20-10-5-3-4-8-17(20)22/h6-7,11,15H,2-5,8-10,12-14H2,1H3
• InChIKey: RHKAOSHAVVSATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)azepan-2-one
• IUPAC Traditional name: 1-(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)azepan-2-one
• Synonyms: 1-[3-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6042163
• LogD (pH = 7.4): 1.6042166
• Log P: 1.6042166
• Molar Refractivity: 89.8756 cm^3
• Polarizability: 34.775455 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.14
• LOG S: -4.2
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4