9-{[3-(4-methoxyphenoxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 371887
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C12(C(=O)NCCN1)CCN(Cc1cc(Oc3ccc(cc3)OC)ccc1)CC2
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)CN1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C22H27N3O3/c1-27-18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)16-25-13-9-22(10-14-25)21(26)23-11-12-24-22/h2-8,15,24H,9-14,16H2,1H3,(H,23,26)
• InChIKey: APYVYLIQLDYCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[3-(4-methoxyphenoxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-{[3-(4-methoxyphenoxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[3-(4-methoxyphenoxy)benzyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.96695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.374723
• LogD (pH = 7.4): 0.66370875
• Log P: 1.8523556
• Molar Refractivity: 108.3354 cm^3
• Polarizability: 42.54675 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.86
• LOG S: -3.57
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5