(1R,3S)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 677858
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1cc([nH]n1)C(C)(C)C)O
• InChI: InChI=1S/C16H27N3O2/c1-15(2,3)12-8-11(17-18-12)10-19-6-4-16(5-7-19)13(20)9-14(16)21/h8,13-14,20-21H,4-7,9-10H2,1-3H3,(H,17,18)/t13-,14+
• InChIKey: HLLGMOZWESMQGZ-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.787489
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8476709
• LogD (pH = 7.4): 0.50734854
• Log P: 0.6492148
• Molar Refractivity: 83.2612 cm^3
• Polarizability: 32.304535 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.43
• LOG S: -0.7
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 3