8-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 346842
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: n1(c(CN2C(=O)CCC3(OCCC3)CC2)cnc1)C1CC1
• Canonical SMILES: O=C1CCC2(CCN1Cc1cncn1C1CC1)CCCO2
• InChI: InChI=1S/C16H23N3O2/c20-15-4-6-16(5-1-9-21-16)7-8-18(15)11-14-10-17-12-19(14)13-2-3-13/h10,12-13H,1-9,11H2
• InChIKey: SXAAMAPJLLKECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-[(3-cyclopropylimidazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: -0.07
• LOG S: -2.56
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -0.20753825
• LogD (pH = 7.4): 0.23106441
• Log P: 0.26162907
• Molar Refractivity: 79.7171 cm^3
• Polarizability: 30.729553 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0