(1R,3S)-7-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 599626
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: c1(ncc(s1)CN1CCC2([C@@H](C[C@@H]2O)O)CC1)c1c(C)cccc1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1cnc(s1)c1ccccc1C)O
• InChI: InChI=1S/C19H24N2O2S/c1-13-4-2-3-5-15(13)18-20-11-14(24-18)12-21-8-6-19(7-9-21)16(22)10-17(19)23/h2-5,11,16-17,22-23H,6-10,12H2,1H3/t16-,17+
• InChIKey: APMIPLQNRMJCBD-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-{[2-(2-methylphenyl)-1,3-thiazol-5-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): -0.49750397
• LogD (pH = 7.4): 1.2765808
• Log P: 2.1279254
• Molar Refractivity: 106.6879 cm^3
• Polarizability: 38.021564 Å^3
• Polar Surface Area: 56.59 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: 2.12
• LOG S: -2.51
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3