5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 637293
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H23N5O3S/c1-11-5-15-17-13(6-16(22)21(15)18-11)9-19-7-12-3-4-14(19)10-20(8-12)25(2,23)24/h5-6,12,14,17H,3-4,7-10H2,1-2H3/t12-,14-/m1/s1
• InChIKey: WBCCMNLFMJSYNO-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-methyl-5-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655487
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9954776
• LogD (pH = 7.4): -0.84118795
• Log P: -0.76001513
• Molar Refractivity: 96.2517 cm^3
• Polarizability: 36.66919 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -1.19
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 2