(1R,3S)-7-{[3-(4-chlorophenoxy)phenyl]methyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 861328
• Molecular Formular: C21H24ClNO3
• Molecular Mass: 373.87316
• Monoisotopic Mass: 373.14447131
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(Cc1cc(Oc3ccc(Cl)cc3)ccc1)CC2
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C21H24ClNO3/c22-16-4-6-17(7-5-16)26-18-3-1-2-15(12-18)14-23-10-8-21(9-11-23)19(24)13-20(21)25/h1-7,12,19-20,24-25H,8-11,13-14H2/t19-,20+
• InChIKey: KRCMIUPOEASKBL-BGYRXZFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-{[3-(4-chlorophenoxy)phenyl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-{[3-(4-chlorophenoxy)phenyl]methyl}-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[3-(4-chlorophenoxy)benzyl]-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): 0.26103878
• LogD (pH = 7.4): 2.035168
• Log P: 2.9028335
• Molar Refractivity: 102.5982 cm^3
• Polarizability: 40.390713 Å^3
• Polar Surface Area: 52.93 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: 3.23
• LOG S: -3.68
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4