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

• ChemBase ID: 511053
• Molecular Formular: C19H29NO3S
• Molecular Mass: 351.50346
• Monoisotopic Mass: 351.18681479
• SMILES: C12([C@H](C[C@H]1O)O)CCN(Cc1oc(cc1)SC1CCCCC1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1ccc(o1)SC1CCCCC1)O
• InChI: InChI=1S/C19H29NO3S/c21-16-12-17(22)19(16)8-10-20(11-9-19)13-14-6-7-18(23-14)24-15-4-2-1-3-5-15/h6-7,15-17,21-22H,1-5,8-13H2/t16-,17+
• InChIKey: NLOSMEKGYNKHMP-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-{[5-(cyclohexylthio)-2-furyl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.02627555
• LogD (pH = 7.4): 1.6828337
• Log P: 2.167971
• Molar Refractivity: 97.0683 cm^3
• Polarizability: 38.460155 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -3.02
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4