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

• ChemBase ID: 408809
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1nn(c2c1c(Cl)ccc2)C)O
• InChI: InChI=1S/C17H22ClN3O2/c1-20-13-4-2-3-11(18)16(13)12(19-20)10-21-7-5-17(6-8-21)14(22)9-15(17)23/h2-4,14-15,22-23H,5-10H2,1H3/t14-,15+
• InChIKey: LHWYMJQEZXUYTE-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(4-chloro-1-methylindazol-3-yl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(4-chloro-1-methyl-1H-indazol-3-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): -0.67460555
• LogD (pH = 7.4): 0.7543886
• Log P: 0.93075603
• Molar Refractivity: 101.0663 cm^3
• Polarizability: 36.15875 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -1.45
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 2