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

• ChemBase ID: 759211
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N
• InChI: InChI=1S/C20H24N2O2/c21-18-16-6-1-2-7-17(16)20(19(18)24)8-10-22(11-9-20)13-14-4-3-5-15(23)12-14/h1-7,12,18-19,23-24H,8-11,13,21H2/t18-,19+/m1/s1
• InChIKey: RXBZGLXCBQXRBC-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636018
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7677019
• LogD (pH = 7.4): -0.7728962
• Log P: 1.380665
• Molar Refractivity: 95.4618 cm^3
• Polarizability: 37.398586 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.02
• LOG S: -0.85
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2