7-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1-oxa-7-azaspiro[3.5]nonane

• ChemBase ID: 419480
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: C(=O)(N1CCC2(OCC2)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C17H18N4O2/c22-16(21-8-3-17(4-9-21)5-10-23-17)14-11-19-15(20-12-14)13-1-6-18-7-2-13/h1-2,6-7,11-12H,3-5,8-10H2
• InChIKey: CIKSRZGCKJNHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1-oxa-7-azaspiro[3.5]nonane
• IUPAC Traditional name: 7-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1-oxa-7-azaspiro[3.5]nonane
• Synonyms: 7-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]-1-oxa-7-azaspiro[3.5]nonane

CALCULATED PROPERTIES

JChem

• Log P: 0.032057762
• Molar Refractivity: 96.1098 cm^3
• Polarizability: 32.887913 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.030113071
• LogD (pH = 7.4): 0.032033212

供应商提供(Chembridge)

• Log P: -0.68
• LOG S: -2.19
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0