1-(2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 861809
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)C(C)(C)C)CC2(CN(Cc3cnc(nc3)c3occc3)CC2)CCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCCC2(C1)CCN(C2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H30N4O2/c1-21(2,3)20(27)26-9-5-7-22(16-26)8-10-25(15-22)14-17-12-23-19(24-13-17)18-6-4-11-28-18/h4,6,11-13H,5,7-10,14-16H2,1-3H3
• InChIKey: RTDQCYOCOMZVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(2-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-7-yl)-2,2-dimethylpropan-1-one
• Synonyms: 7-(2,2-dimethylpropanoyl)-2-{[2-(2-furyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33246532
• LogD (pH = 7.4): 2.1242013
• Log P: 3.0488827
• Molar Refractivity: 119.8222 cm^3
• Polarizability: 42.75017 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -3.87
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4