1-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methanesulfonylethan-1-one

• ChemBase ID: 365668
• Molecular Formular: C11H19NO3S
• Molecular Mass: 245.33846
• Monoisotopic Mass: 245.10856447
• SMILES: C(=O)(N1C(C=CC1)CCCC)CS(=O)(=O)C
• Canonical SMILES: CCCCC1C=CCN1C(=O)CS(=O)(=O)C
• InChI: InChI=1S/C11H19NO3S/c1-3-4-6-10-7-5-8-12(10)11(13)9-16(2,14)15/h5,7,10H,3-4,6,8-9H2,1-2H3
• InChIKey: IPXZJQLRDNVVQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)-2-methanesulfonylethan-1-one
• IUPAC Traditional name: 1-(2-butyl-2,5-dihydropyrrol-1-yl)-2-methanesulfonylethanone
• Synonyms: 2-butyl-1-[(methylsulfonyl)acetyl]-2,5-dihydro-1H-pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.512971
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45749348
• LogD (pH = 7.4): 0.4257057
• Log P: 0.4579142
• Molar Refractivity: 64.4786 cm^3
• Polarizability: 25.432148 Å^3
• Polar Surface Area: 54.45 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: 1.23
• LOG S: -3.09
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5