2-(3-fluoro-4-methylphenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 851247
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)Cc1cc(c(cc1)C)F
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H25FN2O2/c1-14-6-7-15(12-18(14)23)13-19(26)25-20-16-4-2-3-5-17(16)22(21(20)27)8-10-24-11-9-22/h2-7,12,20-21,24,27H,8-11,13H2,1H3,(H,25,26)/t20-,21+/m1/s1
• InChIKey: HTOPAGDRKSVLSH-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methylphenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC Traditional name: 2-(3-fluoro-4-methylphenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• Synonyms: 2-(3-fluoro-4-methylphenyl)-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.706345
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.71686333
• LogD (pH = 7.4): 0.21756662
• Log P: 2.480674
• Molar Refractivity: 102.9969 cm^3
• Polarizability: 39.80147 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.0
• LOG S: -4.45
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3