2-[4-(1-methanesulfonylpyrrolidine-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 837743
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(N1C(C(=O)N2CC(=O)N(c3c(C#N)cccc3)CC2)CCC1)C
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H20N4O4S/c1-26(24,25)21-8-4-7-15(21)17(23)19-9-10-20(16(22)12-19)14-6-3-2-5-13(14)11-18/h2-3,5-6,15H,4,7-10,12H2,1H3
• InChIKey: MZLVQEWSACXWKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-methanesulfonylpyrrolidine-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(1-methanesulfonylpyrrolidine-2-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 2-{4-[1-(methylsulfonyl)prolyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268567
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8908283
• LogD (pH = 7.4): -0.8908283
• Log P: -0.8908283
• Molar Refractivity: 94.0772 cm^3
• Polarizability: 36.932495 Å^3
• Polar Surface Area: 101.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.12
• LOG S: -3.42
• Polar Surface Area: 101.79 Å^2
• Rotatable Bonds: 2