(2R,3R)-3-amino-1'-[(5-ethylpyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 747818
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H27N3O/c1-2-15-7-8-16(23-13-15)14-24-11-9-21(10-12-24)18-6-4-3-5-17(18)19(22)20(21)25/h3-8,13,19-20,25H,2,9-12,14,22H2,1H3/t19-,20+/m1/s1
• InChIKey: FERHMIUKVQFYCA-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-[(5-ethylpyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-[(5-ethylpyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-[(5-ethyl-2-pyridinyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 100.444 cm^3
• Polarizability: 39.511406 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.919544
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9468508
• LogD (pH = 7.4): -0.04463144
• Log P: 2.1006749

供应商提供(Chembridge)

• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -0.42