(2R,3R)-3-[3-(3-methylphenoxy)azetidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 380834
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H28N2O2/c1-16-5-4-6-17(13-16)27-18-14-25(15-18)21-19-7-2-3-8-20(19)23(22(21)26)9-11-24-12-10-23/h2-8,13,18,21-22,24,26H,9-12,14-15H2,1H3/t21-,22+/m1/s1
• InChIKey: AHAQMMRGOPUGLY-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[3-(3-methylphenoxy)azetidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[3-(3-methylphenoxy)azetidin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[3-(3-methylphenoxy)-1-azetidinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Log P: 3.0327058
• Molar Refractivity: 106.9375 cm^3
• Polarizability: 42.19719 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.904392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9719943
• LogD (pH = 7.4): 0.5097464

供应商提供(Chembridge)

• Log P: 3.27
• LOG S: -3.64
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2