8-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 678903
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: C=CCn1c(CN2CCC3(CC2)COC(=O)O3)nc2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-2-9-21-15-6-4-3-5-14(15)19-16(21)12-20-10-7-18(8-11-20)13-23-17(22)24-18/h2-6H,1,7-13H2
• InChIKey: GFDPQUGKRWFYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[(1-allyl-1H-benzimidazol-2-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35212618
• LogD (pH = 7.4): 2.0006073
• Log P: 2.359713
• Molar Refractivity: 89.3176 cm^3
• Polarizability: 36.181267 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -3.0
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4