1-{3-[(3S,4S)-3-hydroxy-4-(4-methanesulfonylpiperazin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 339533
• Molecular Formular: C17H26N4O5S
• Molecular Mass: 398.47714
• Monoisotopic Mass: 398.16239095
• SMILES: S(=O)(=O)(N1CCN([C@H]2CN(C(=O)CCn3c(=O)cccc3)C[C@@H]2O)CC1)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)S(=O)(=O)C)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C17H26N4O5S/c1-27(25,26)21-10-8-18(9-11-21)14-12-20(13-15(14)22)17(24)5-7-19-6-3-2-4-16(19)23/h2-4,6,14-15,22H,5,7-13H2,1H3/t14-,15-/m0/s1
• InChIKey: OLNLUXSNWLDSNU-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3S,4S)-3-hydroxy-4-(4-methanesulfonylpiperazin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[(3S,4S)-3-hydroxy-4-(4-methanesulfonylpiperazin-1-yl)pyrrolidin-1-yl]-3-oxopropyl}pyridin-2-one
• Synonyms: 1-(3-{(3S*,4S*)-3-hydroxy-4-[4-(methylsulfonyl)-1-piperazinyl]-1-pyrrolidinyl}-3-oxopropyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165632
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9060373
• LogD (pH = 7.4): -2.5651083
• Log P: -2.5584521
• Molar Refractivity: 100.9467 cm^3
• Polarizability: 39.36237 Å^3
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -2.04
• LOG S: -1.67
• Polar Surface Area: 103.16 Å^2
• Rotatable Bonds: 4