(1S,5R)-1,3,3-trimethyl-6-(1-methyl-1H-pyrazole-4-carbonyl)-6-azabicyclo[3.2.1]octane

• ChemBase ID: 505518
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: N1(C(=O)c2cn(nc2)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C15H23N3O/c1-14(2)5-12-6-15(3,9-14)10-18(12)13(19)11-7-16-17(4)8-11/h7-8,12H,5-6,9-10H2,1-4H3/t12-,15-/m1/s1
• InChIKey: BOHVIUMDSRDMGY-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-6-(1-methyl-1H-pyrazole-4-carbonyl)-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-1,3,3-trimethyl-6-(1-methylpyrazole-4-carbonyl)-6-azabicyclo[3.2.1]octane
• Synonyms: (1S*,5R*)-1,3,3-trimethyl-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9102935
• LogD (pH = 7.4): 1.910307
• Log P: 1.9103072
• Molar Refractivity: 86.4082 cm^3
• Polarizability: 28.695387 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.74
• LOG S: -2.59
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 1