2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 647190
• Molecular Formular: C18H25FN4O3
• Molecular Mass: 364.4145032
• Monoisotopic Mass: 364.1910689
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c(cc(c(c1)OC)OC)F)CC2)N(C)C
• Canonical SMILES: COc1cc(CN2CCC3(CC2)N=C(NC3=O)N(C)C)c(cc1OC)F
• InChI: InChI=1S/C18H25FN4O3/c1-22(2)17-20-16(24)18(21-17)5-7-23(8-6-18)11-12-9-14(25-3)15(26-4)10-13(12)19/h9-10H,5-8,11H2,1-4H3,(H,20,21,24)
• InChIKey: JVMHRTCZXBJDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-(2-fluoro-4,5-dimethoxybenzyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776811
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.14414
• LogD (pH = 7.4): 0.6739136
• Log P: 0.965979
• Molar Refractivity: 96.5409 cm^3
• Polarizability: 36.643303 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -2.93
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5