3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 628514
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3n[nH]c(c3C)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H26N4O3S/c1-11-12(2)17-18-15(11)6-7-16(21)20-9-13-4-5-14(20)10-19(8-13)24(3,22)23/h13-14H,4-10H2,1-3H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: NQVADWKDVOTZMV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1R*,5R*)-6-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27404538
• LogD (pH = 7.4): -0.2738092
• Log P: -0.27380615
• Molar Refractivity: 92.7804 cm^3
• Polarizability: 36.046394 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.78
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3