2-(2-chloro-6-fluorophenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 536203
• Molecular Formular: C21H22ClFN2O2
• Molecular Mass: 388.8629832
• Monoisotopic Mass: 388.13538385
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H22ClFN2O2/c22-16-6-3-7-17(23)14(16)12-18(26)25-19-13-4-1-2-5-15(13)21(20(19)27)8-10-24-11-9-21/h1-7,19-20,24,27H,8-12H2,(H,25,26)/t19-,20+/m1/s1
• InChIKey: NCEVMPUOPKUCAF-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• Synonyms: 2-(2-chloro-6-fluorophenyl)-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.280999
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6260957
• LogD (pH = 7.4): 0.3094421
• Log P: 2.3689106
• Molar Refractivity: 102.7605 cm^3
• Polarizability: 39.932133 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: 2.69
• LOG S: -4.33
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3