(1R,3S)-7-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 741476
• Molecular Formular: C15H24ClN3O2
• Molecular Mass: 313.82296
• Monoisotopic Mass: 313.1557047
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)[C@H](O)C[C@@H]2O)Cl)C
• InChI: InChI=1S/C15H24ClN3O2/c1-3-11-10(14(16)18(2)17-11)9-19-6-4-15(5-7-19)12(20)8-13(15)21/h12-13,20-21H,3-9H2,1-2H3/t12-,13+
• InChIKey: NAHFIKOSZLHDOK-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5269175
• LogD (pH = 7.4): 0.0714675
• Log P: 0.37732297
• Molar Refractivity: 94.4803 cm^3
• Polarizability: 32.322773 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -0.89
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3