(1R,3S)-7-[(3-fluoro-4-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 519373
• Molecular Formular: C16H22FNO3
• Molecular Mass: 295.3491832
• Monoisotopic Mass: 295.15837179
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(Cc1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1F)CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H22FNO3/c1-21-13-3-2-11(8-12(13)17)10-18-6-4-16(5-7-18)14(19)9-15(16)20/h2-3,8,14-15,19-20H,4-7,9-10H2,1H3/t14-,15+
• InChIKey: FQHVXWSJXXKVTG-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[(3-fluoro-4-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[(3-fluoro-4-methoxyphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(3-fluoro-4-methoxybenzyl)-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): -1.3540393
• LogD (pH = 7.4): 0.3376899
• Log P: 0.7835322
• Molar Refractivity: 78.2322 cm^3
• Polarizability: 30.411966 Å^3
• Polar Surface Area: 52.93 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: 0.56
• LOG S: -0.82
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3