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

• ChemBase ID: 452094
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCO)C)O)CCN(c1ncccc1F)CC2
• Canonical SMILES: OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1ncccc1F)C
• InChI: InChI=1S/C21H26FN3O2/c1-24(13-14-26)18-15-5-2-3-6-16(15)21(19(18)27)8-11-25(12-9-21)20-17(22)7-4-10-23-20/h2-7,10,18-19,26-27H,8-9,11-14H2,1H3/t18-,19+/m1/s1
• InChIKey: POZORCKCZASPDQ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.896101
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92230827
• LogD (pH = 7.4): 0.8116402
• Log P: 2.090546
• Molar Refractivity: 104.1014 cm^3
• Polarizability: 39.46588 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -2.86
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4