1'-[(3,5-dimethoxyphenyl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 529511
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)C(=O)Nc2c3cccc2)cc(c1)OC
• InChI: InChI=1S/C21H24N2O3/c1-25-16-11-15(12-17(13-16)26-2)14-23-9-7-21(8-10-23)18-5-3-4-6-19(18)22-20(21)24/h3-6,11-13H,7-10,14H2,1-2H3,(H,22,24)
• InChIKey: KWQWTIPCUWANBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(3,5-dimethoxyphenyl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[(3,5-dimethoxyphenyl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-(3,5-dimethoxybenzyl)spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.051775802
• LogD (pH = 7.4): 1.8190881
• Log P: 2.823285
• Molar Refractivity: 102.7243 cm^3
• Polarizability: 39.10588 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.02
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4