7-(4-methylpyrimidine-5-carbonyl)-1-oxa-7-azaspiro[3.5]nonane

• ChemBase ID: 457425
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(OCC2)CC1
• Canonical SMILES: O=C(c1cncnc1C)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C13H17N3O2/c1-10-11(8-14-9-15-10)12(17)16-5-2-13(3-6-16)4-7-18-13/h8-9H,2-7H2,1H3
• InChIKey: YXNPDPBVKWMGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methylpyrimidine-5-carbonyl)-1-oxa-7-azaspiro[3.5]nonane
• IUPAC Traditional name: 7-(4-methylpyrimidine-5-carbonyl)-1-oxa-7-azaspiro[3.5]nonane
• Synonyms: 7-[(4-methylpyrimidin-5-yl)carbonyl]-1-oxa-7-azaspiro[3.5]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.74753463
• LogD (pH = 7.4): -0.74751264
• Log P: -0.74751234
• Molar Refractivity: 67.4471 cm^3
• Polarizability: 25.30009 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.06
• LOG S: -1.41
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 1