(1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 791133
• Molecular Formular: C16H28N4O2S
• Molecular Mass: 340.48412
• Monoisotopic Mass: 340.19329716
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3n[nH]c(c3)C(C)(C)C)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H28N4O2S/c1-16(2,3)15-7-13(17-18-15)10-19-8-12-5-6-14(19)11-20(9-12)23(4,21)22/h7,12,14H,5-6,8-11H2,1-4H3,(H,17,18)/t12-,14-/m1/s1
• InChIKey: CRXMWANLBSANKP-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.058964286
• LogD (pH = 7.4): 0.8727773
• Log P: 0.90449476
• Molar Refractivity: 92.053 cm^3
• Polarizability: 36.38842 Å^3
• Polar Surface Area: 69.3 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: 1.8
• LOG S: -2.21
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3