4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase ID: 589147
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: C1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H25NO3/c24-19-15-18(22(26-19)8-3-4-9-22)20(25)23-13-11-21(12-14-23)10-7-16-5-1-2-6-17(16)21/h1-2,5-7,10,18H,3-4,8-9,11-15H2
• InChIKey: SIPCXCDNCSNASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 4-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1-oxaspiro[4.4]nonan-2-one
• Synonyms: 4-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1-oxaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.03
• LOG S: -4.35
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 99.9287 cm^3
• Polarizability: 38.6788 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.267105
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7887933
• LogD (pH = 7.4): 2.7887936
• Log P: 2.7887936