N-[(4-fluorophenyl)methyl]-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 479222
• Molecular Formular: C17H23FN4O2
• Molecular Mass: 334.3885232
• Monoisotopic Mass: 334.18050422
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)NCc1ccc(F)cc1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4O2/c1-21-11-8-19-15(23)17(21)6-9-22(10-7-17)16(24)20-12-13-2-4-14(18)5-3-13/h2-5H,6-12H2,1H3,(H,19,23)(H,20,24)
• InChIKey: XSROXZDJVJMQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(4-fluorobenzyl)-1-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.900853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0871695
• LogD (pH = 7.4): 0.0707605
• Log P: 0.15251449
• Molar Refractivity: 88.9871 cm^3
• Polarizability: 33.911167 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.39
• LOG S: -1.97
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2