9-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 564847
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: n1c(N2CCC(N3CC4(OCC3)CCCC4)CC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C21H34N4O/c1-16(2)20-22-17(3)14-19(23-20)24-10-6-18(7-11-24)25-12-13-26-21(15-25)8-4-5-9-21/h14,16,18H,4-13,15H2,1-3H3
• InChIKey: AHQBWDUXTSGILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 9-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.25684217
• LogD (pH = 7.4): 2.5467992
• Log P: 3.5928519
• Molar Refractivity: 106.7101 cm^3
• Polarizability: 40.857628 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -3.44
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3