1-{2-[(2-aminopyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-phenoxyethan-1-one

• ChemBase ID: 645291
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)COc2ccccc2)CC2(CN(Cc3cnc(nc3)N)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCN(C2)Cc1cnc(nc1)N)COc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c22-20-23-11-17(12-24-20)13-25-10-8-21(15-25)7-4-9-26(16-21)19(27)14-28-18-5-2-1-3-6-18/h1-3,5-6,11-12H,4,7-10,13-16H2,(H2,22,23,24)
• InChIKey: NLTVHZRJRRAIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-aminopyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-{2-[(2-aminopyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-phenoxyethanone
• Synonyms: 5-{[7-(phenoxyacetyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.279797
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3451197
• LogD (pH = 7.4): 0.4202361
• Log P: 1.1325725
• Molar Refractivity: 108.9263 cm^3
• Polarizability: 41.483788 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.83
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5