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

• ChemBase ID: 350764
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCN1C(=O)c2c(C1)cccc2
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-2-17-18-8-5-10-21(18)12-13-23(17)19(24)9-11-22-14-15-6-3-4-7-16(15)20(22)25/h3-8,10,17H,2,9,11-14H2,1H3
• InChIKey: XZXLCMSSJPWLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.296938
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0934777
• LogD (pH = 7.4): 2.093478
• Log P: 2.093478
• Molar Refractivity: 97.0034 cm^3
• Polarizability: 36.7778 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: 2.65
• LOG S: -3.92
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4