8-(2-aminopyridine-4-carbonyl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 657847
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2cc(ncc2)N)CC3)c(onc1C)C
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H25N5O3/c1-13-16(14(2)28-23-13)11-25-12-20(10-18(25)26)4-7-24(8-5-20)19(27)15-3-6-22-17(21)9-15/h3,6,9H,4-5,7-8,10-12H2,1-2H3,(H2,21,22)
• InChIKey: KCQQSMWIEVSNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-aminopyridine-4-carbonyl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(2-aminopyridine-4-carbonyl)-2-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(2-aminoisonicotinoyl)-2-[(3,5-dimethyl-4-isoxazolyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44266158
• LogD (pH = 7.4): -0.32276118
• Log P: -0.32097793
• Molar Refractivity: 106.1437 cm^3
• Polarizability: 38.89195 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -3.12
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 3