9-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 552015
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12n(c(cc(n1)C(=O)N1CCC3(CC1)OCCCC3O)C(C)C)ncn2
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H25N5O3/c1-12(2)14-10-13(21-17-19-11-20-23(14)17)16(25)22-7-5-18(6-8-22)15(24)4-3-9-26-18/h10-12,15,24H,3-9H2,1-2H3
• InChIKey: AUMQJYDUQREMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6438686
• LogD (pH = 7.4): 0.6438691
• Log P: 0.6438692
• Molar Refractivity: 108.1186 cm^3
• Polarizability: 36.306236 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.54
• LOG S: -2.67
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 2