8-{[3-(3-methoxyphenyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 865546
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1C(=O)CC2(C1)CCN(Cc1cc(c3cc(OC)ccc3)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C22H26N2O2/c1-26-20-7-3-6-19(13-20)18-5-2-4-17(12-18)15-24-10-8-22(9-11-24)14-21(25)23-16-22/h2-7,12-13H,8-11,14-16H2,1H3,(H,23,25)
• InChIKey: PETXJWMZUZDHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(3-methoxyphenyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{[3-(3-methoxyphenyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(3'-methoxy-3-biphenylyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66479933
• LogD (pH = 7.4): 0.8301511
• Log P: 2.6204953
• Molar Refractivity: 103.8645 cm^3
• Polarizability: 41.683846 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.63
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4