(1R,5S)-3-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 495212
• Molecular Formular: C13H20N4O
• Molecular Mass: 248.3241
• Monoisotopic Mass: 248.16371128
• SMILES: c1(C(=O)N2C[C@@H]3N[C@H](C2)CC3)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C13H20N4O/c1-3-17-9(2)12(6-14-17)13(18)16-7-10-4-5-11(8-16)15-10/h6,10-11,15H,3-5,7-8H2,1-2H3/t10-,11+
• InChIKey: XIFZAMJBZUDJGR-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-3-(1-ethyl-5-methylpyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-3-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.961935
• LogD (pH = 7.4): -2.1110766
• Log P: 0.24487083
• Molar Refractivity: 81.3683 cm^3
• Polarizability: 26.470604 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.5
• LOG S: -1.44
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2