N-(1-oxo-1-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}propan-2-yl)methanesulfonamide

• ChemBase ID: 672359
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C16H22N4O4S/c1-11(19-25(2,23)24)14(21)20-9-7-16(8-10-20)15(22)17-12-5-3-4-6-13(12)18-16/h3-6,11,18-19H,7-10H2,1-2H3,(H,17,22)
• InChIKey: GRMZAZTTXZRHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-oxo-1-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}propan-2-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-oxo-1-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}propan-2-yl)methanesulfonamide
• Synonyms: N-[1-methyl-2-oxo-2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)ethyl]methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.145992
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.174578
• LogD (pH = 7.4): -1.1752592
• Log P: -1.1745692
• Molar Refractivity: 95.2162 cm^3
• Polarizability: 36.23685 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.03
• LOG S: -3.21
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 2