(2R,3R)-3-{[(2-ethoxyphenyl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 564154
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1c(OCC)cccc1)C)O)CCNCC2
• Canonical SMILES: CCOc1ccccc1CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C23H30N2O2/c1-3-27-20-11-7-4-8-17(20)16-25(2)21-18-9-5-6-10-19(18)23(22(21)26)12-14-24-15-13-23/h4-11,21-22,24,26H,3,12-16H2,1-2H3/t21-,22+/m1/s1
• InChIKey: FIZNTXQNHNJZGV-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-{[(2-ethoxyphenyl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-{[(2-ethoxyphenyl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[(2-ethoxybenzyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.07950209
• Log P: 2.9106026
• Molar Refractivity: 109.4673 cm^3
• Polarizability: 43.007324 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.904592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.778689

供应商提供(Chembridge)

• Log P: 3.13
• LOG S: -3.54
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2