9-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 369873
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: C=CCn1c(CN2CCC3(CC2)CCOCC3)nc2c1cccc2
• InChI: InChI=1S/C20H27N3O/c1-2-11-23-18-6-4-3-5-17(18)21-19(23)16-22-12-7-20(8-13-22)9-14-24-15-10-20/h2-6H,1,7-16H2
• InChIKey: BFILOFJFNLCGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-[(1-allyl-1H-benzimidazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69240785
• LogD (pH = 7.4): 2.3937647
• Log P: 2.843909
• Molar Refractivity: 97.6126 cm^3
• Polarizability: 39.150005 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -3.71
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4