(1S,6R)-3-methyl-9-[4-(1H-pyrazol-1-yl)benzenesulfonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 649577
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: S(=O)(=O)(N1[C@@H]2CN(C(=O)C[C@H]1CC2)C)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2S(=O)(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H20N4O3S/c1-19-12-15-4-3-14(11-17(19)22)21(15)25(23,24)16-7-5-13(6-8-16)20-10-2-9-18-20/h2,5-10,14-15H,3-4,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: DPRACJMDVGEVSZ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-methyl-9-[4-(1H-pyrazol-1-yl)benzenesulfonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-methyl-9-[4-(pyrazol-1-yl)benzenesulfonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-methyl-9-{[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8216022
• LogD (pH = 7.4): 0.82165873
• Log P: 0.82165945
• Molar Refractivity: 93.683 cm^3
• Polarizability: 37.18802 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -2.87
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2