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

• ChemBase ID: 725030
• Molecular Formular: C22H27FN2O
• Molecular Mass: 354.4609832
• Monoisotopic Mass: 354.21074171
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCCc1c(F)cccc1)cccc3)CCNCC2
• Canonical SMILES: Fc1ccccc1CCCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H27FN2O/c23-19-10-4-1-6-16(19)7-5-13-25-20-17-8-2-3-9-18(17)22(21(20)26)11-14-24-15-12-22/h1-4,6,8-10,20-21,24-26H,5,7,11-15H2/t20-,21+/m1/s1
• InChIKey: OZGFYBWWCLTJFV-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912351
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1552858
• LogD (pH = 7.4): -1.08134
• Log P: 3.2043498
• Molar Refractivity: 102.5332 cm^3
• Polarizability: 40.045166 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.83
• LOG S: -3.19
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5