(2R,3R)-3-amino-1'-[(2-methoxy-4-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 662678
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1c(cc(cc1)C)OC)CC2
• Canonical SMILES: COc1cc(C)ccc1CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C22H28N2O2/c1-15-7-8-16(19(13-15)26-2)14-24-11-9-22(10-12-24)18-6-4-3-5-17(18)20(23)21(22)25/h3-8,13,20-21,25H,9-12,14,23H2,1-2H3/t20-,21+/m1/s1
• InChIKey: AHNWXCPJWACKHU-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-[(2-methoxy-4-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-[(2-methoxy-4-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-(2-methoxy-4-methylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2055485
• LogD (pH = 7.4): -0.24165024
• Log P: 2.6346354
• Molar Refractivity: 104.9853 cm^3
• Polarizability: 41.083256 Å^3
• Polar Surface Area: 58.72 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: 2.13
• LOG S: -2.58
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 3