2-(1,2-benzoxazol-3-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 866303
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)Cc1noc3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)Cc1noc2c1cccc2
• InChI: InChI=1S/C22H22N2O3/c25-20-13-15-5-1-3-7-17(15)22(20)9-11-24(12-10-22)21(26)14-18-16-6-2-4-8-19(16)27-23-18/h1-8,20,25H,9-14H2
• InChIKey: GHHWVZGIOOOHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-(1,2-benzisoxazol-3-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4107978
• LogD (pH = 7.4): 2.4107978
• Log P: 2.410798
• Molar Refractivity: 102.3941 cm^3
• Polarizability: 40.288696 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.19
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 2