N-(4-ethoxy-2-fluorophenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

• ChemBase ID: 446865
• Molecular Formular: C19H27FN4O3
• Molecular Mass: 378.4410832
• Monoisotopic Mass: 378.20671896
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)Nc1c(cc(cc1)OCC)F)CC2
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H27FN4O3/c1-3-27-14-5-6-16(15(20)13-14)22-18(26)24-11-7-19(8-12-24)17(25)21-9-4-10-23(19)2/h5-6,13H,3-4,7-12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: VQZSZLJXYLNTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxy-2-fluorophenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• IUPAC Traditional name: N-(4-ethoxy-2-fluorophenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide
• Synonyms: N-(4-ethoxy-2-fluorophenyl)-7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.62726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4955391
• LogD (pH = 7.4): 0.21524958
• Log P: 0.70470625
• Molar Refractivity: 102.0101 cm^3
• Polarizability: 38.277634 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.62
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3