N-(5-acetamido-2-fluorophenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 721856
• Molecular Formular: C19H28FN5O2
• Molecular Mass: 377.4563232
• Monoisotopic Mass: 377.22270338
• SMILES: C(=O)(N1CCC2(N(CCN(C2)C)C)CC1)Nc1cc(NC(=O)C)ccc1F
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)Nc1cc(ccc1F)NC(=O)C)C
• InChI: InChI=1S/C19H28FN5O2/c1-14(26)21-15-4-5-16(20)17(12-15)22-18(27)25-8-6-19(7-9-25)13-23(2)10-11-24(19)3/h4-5,12H,6-11,13H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: HLTYYRMHIHBIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-acetamido-2-fluorophenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(5-acetamido-2-fluorophenyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-[5-(acetylamino)-2-fluorophenyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3121195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6866152
• LogD (pH = 7.4): -1.0770527
• Log P: 0.5028695
• Molar Refractivity: 105.8613 cm^3
• Polarizability: 39.08478 Å^3
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.64
• LOG S: -2.5
• Polar Surface Area: 67.92 Å^2
• Rotatable Bonds: 2