7-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase ID: 479434
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c12n(c(cc(n1)C(=O)N1CC3(COCC3)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C17H23N5O2/c1-12(2)14-8-13(20-16-18-11-19-22(14)16)15(23)21-6-3-4-17(9-21)5-7-24-10-17/h8,11-12H,3-7,9-10H2,1-2H3
• InChIKey: RYAZZVCUXAFEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC Traditional name: 7-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2-oxa-7-azaspiro[4.5]decane
• Synonyms: 7-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4656135
• LogD (pH = 7.4): 1.4656142
• Log P: 1.4656142
• Molar Refractivity: 102.056 cm^3
• Polarizability: 33.81651 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.23
• LOG S: -3.4
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 2