1'-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 658579
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)C(c1ccc(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1)O
• InChI: InChI=1S/C21H22N2O4/c1-27-15-8-6-14(7-9-15)18(24)19(25)23-12-10-21(11-13-23)16-4-2-3-5-17(16)22-20(21)26/h2-9,18,24H,10-13H2,1H3,(H,22,26)
• InChIKey: XAAREIQBAFCXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[hydroxy(4-methoxyphenyl)acetyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3913145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6025589
• LogD (pH = 7.4): 1.6025546
• Log P: 1.6025589
• Molar Refractivity: 101.9798 cm^3
• Polarizability: 38.73936 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.9
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3