4-(4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}phenyl)phenol

• ChemBase ID: 623345
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)O)cc2)CC2(OCC1)CNCCOC2
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cc1)C(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C21H24N2O4/c24-19-7-5-17(6-8-19)16-1-3-18(4-2-16)20(25)23-10-12-27-21(14-23)13-22-9-11-26-15-21/h1-8,22,24H,9-15H2
• InChIKey: DPYORAIXNAYZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}phenyl)phenol
• IUPAC Traditional name: 4-(4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carbonyl}phenyl)phenol
• Synonyms: 4'-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylcarbonyl)biphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2263484
• LogD (pH = 7.4): 0.26534998
• Log P: 1.4747796
• Molar Refractivity: 102.4801 cm^3
• Polarizability: 40.8894 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -1.73
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2