N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase ID: 791599
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: S1(=O)(=O)CCC(C(=O)NCC2CN(c3cc(=O)n(nc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H24N4O4S/c1-19-15(21)8-14(10-18-19)20-5-2-12(11-20)9-17-16(22)13-3-6-25(23,24)7-4-13/h8,10,12-13H,2-7,9,11H2,1H3,(H,17,22)
• InChIKey: IAZLCKLDHYGMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• Synonyms: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.301701
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0101986
• LogD (pH = 7.4): -2.0101974
• Log P: -2.0101974
• Molar Refractivity: 95.6008 cm^3
• Polarizability: 36.336784 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.35
• LOG S: -1.19
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 4