9-{[5-chloro-2-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 379946
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: C12(C(=O)NCCN1)CCN(Cc1c(ccc(c1)Cl)OCC=C)CC2
• Canonical SMILES: C=CCOc1ccc(cc1CN1CCC2(CC1)NCCNC2=O)Cl
• InChI: InChI=1S/C18H24ClN3O2/c1-2-11-24-16-4-3-15(19)12-14(16)13-22-9-5-18(6-10-22)17(23)20-7-8-21-18/h2-4,12,21H,1,5-11,13H2,(H,20,23)
• InChIKey: KZSIKZHDGMTCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[5-chloro-2-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-{[5-chloro-2-(prop-2-en-1-yloxy)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[2-(allyloxy)-5-chlorobenzyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90856254
• LogD (pH = 7.4): 1.0872606
• Log P: 1.687363
• Molar Refractivity: 96.0621 cm^3
• Polarizability: 37.52302 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.34
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5