1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 692048
• Molecular Formular: C14H23F4N3O
• Molecular Mass: 325.3455328
• Monoisotopic Mass: 325.17772525
• SMILES: C12(N(CCN(C1)CCC(C(F)F)(F)F)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)CCC(C(F)F)(F)F
• InChI: InChI=1S/C14H23F4N3O/c1-20-8-9-21(7-5-14(17,18)12(15)16)10-13(20)3-2-11(22)19-6-4-13/h12H,2-10H2,1H3,(H,19,22)
• InChIKey: LMUHLDRVCMPFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-(3,3,4,4-tetrafluorobutyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.832027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5063696
• LogD (pH = 7.4): -0.9898636
• Log P: 0.7669319
• Molar Refractivity: 74.4325 cm^3
• Polarizability: 28.444468 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.12
• LOG S: -2.78
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4