8-(6-aminopyridine-3-carbonyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 363507
• Molecular Formular: C21H22F2N4O2
• Molecular Mass: 400.4217864
• Monoisotopic Mass: 400.1710824
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cnc(cc1)N)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C21H22F2N4O2/c22-16-7-14(8-17(23)9-16)12-27-13-21(10-19(27)28)3-5-26(6-4-21)20(29)15-1-2-18(24)25-11-15/h1-2,7-9,11H,3-6,10,12-13H2,(H2,24,25)
• InChIKey: CNHFKJNFPOMTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-aminopyridine-3-carbonyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(6-aminopyridine-3-carbonyl)-2-[(3,5-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(6-aminopyridin-3-yl)carbonyl]-2-(3,5-difluorobenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0840607
• LogD (pH = 7.4): 1.2660059
• Log P: 1.268949
• Molar Refractivity: 105.3933 cm^3
• Polarizability: 38.748253 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -3.36
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3