8-[(4-chloro-3-fluorophenyl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 394359
• Molecular Formular: C16H20ClFN4O
• Molecular Mass: 338.8076032
• Monoisotopic Mass: 338.13096718
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cc(c(cc1)Cl)F)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C16H20ClFN4O/c1-21(2)15-19-14(23)16(20-15)5-7-22(8-6-16)10-11-3-4-12(17)13(18)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,19,20,23)
• InChIKey: JMERYEPSMDMXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-chloro-3-fluorophenyl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-[(4-chloro-3-fluorophenyl)methyl]-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-(4-chloro-3-fluorobenzyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24032524
• LogD (pH = 7.4): 1.6055717
• Log P: 1.8853662
• Molar Refractivity: 88.4193 cm^3
• Polarizability: 33.49615 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.46
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 3