9-[4-(1,3-oxazol-5-yl)benzenesulfonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 655869
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: S(=O)(=O)(N1CCC2(CCC1)CCNCC2)c1ccc(c2ocnc2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)c1ocnc1)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H25N3O3S/c23-26(24,17-4-2-16(3-5-17)18-14-21-15-25-18)22-12-1-6-19(9-13-22)7-10-20-11-8-19/h2-5,14-15,20H,1,6-13H2
• InChIKey: YUTLTOBSMSOXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(1,3-oxazol-5-yl)benzenesulfonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-[4-(1,3-oxazol-5-yl)benzenesulfonyl]-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-{[4-(1,3-oxazol-5-yl)phenyl]sulfonyl}-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.953147
• LogD (pH = 7.4): -1.4799862
• Log P: 1.2778034
• Molar Refractivity: 100.7293 cm^3
• Polarizability: 41.018135 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -2.71
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2