(1R,2S,6R,7S)-4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 349512
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C15H23N3O2S/c1-2-17-8-13(7-16-17)21(19,20)18-9-14-11-3-4-12(6-5-11)15(14)10-18/h7-8,11-12,14-15H,2-6,9-10H2,1H3/t11-,12+,14-,15+
• InChIKey: IULNEWZJAVRBLS-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(1-ethylpyrazol-4-ylsulfonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.482761
• LogD (pH = 7.4): 1.4827635
• Log P: 1.4827635
• Molar Refractivity: 92.8403 cm^3
• Polarizability: 32.27968 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -3.7
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2