2-{3,5-dimethyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 720405
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(c(n(nc1C)CCO)C)CN1C[C@H]2[C@H]([C@H]3O[C@@H]2CC3)C1
• Canonical SMILES: OCCn1nc(c(c1C)CN1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C
• InChI: InChI=1S/C16H25N3O2/c1-10-12(11(2)19(17-10)5-6-20)7-18-8-13-14(9-18)16-4-3-15(13)21-16/h13-16,20H,3-9H2,1-2H3/t13-,14+,15+,16-
• InChIKey: XAXQSOUIEQHTEG-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3,5-dimethyl-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]pyrazol-1-yl}ethanol
• Synonyms: 2-{3,5-dimethyl-4-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-1H-pyrazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3573089
• LogD (pH = 7.4): -2.0364215
• Log P: 0.01586664
• Molar Refractivity: 93.0529 cm^3
• Polarizability: 31.494024 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -1.7
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4