9-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 632907
• Molecular Formular: C17H24FN3O3
• Molecular Mass: 337.3891632
• Monoisotopic Mass: 337.18016986
• SMILES: C12(C(=O)NCCN1)CCN(Cc1c(cc(c(c1)OC)OC)F)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)NCCNC3=O)c(cc1OC)F
• InChI: InChI=1S/C17H24FN3O3/c1-23-14-9-12(13(18)10-15(14)24-2)11-21-7-3-17(4-8-21)16(22)19-5-6-20-17/h9-10,20H,3-8,11H2,1-2H3,(H,19,22)
• InChIKey: FULAQGMBTXWGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(2-fluoro-4,5-dimethoxybenzyl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.049036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1377764
• LogD (pH = 7.4): -0.18977244
• Log P: 0.33709913
• Molar Refractivity: 88.7742 cm^3
• Polarizability: 34.440617 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -1.97
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4