9-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 756190
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c12n(nc(n1)CC(=O)N1CCC3(C(=O)NCCN3)CC1)c(cc(n2)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)NCCNC2=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C17H23N7O2/c1-11-9-12(2)24-16(20-11)21-13(22-24)10-14(25)23-7-3-17(4-8-23)15(26)18-5-6-19-17/h9,19H,3-8,10H2,1-2H3,(H,18,26)
• InChIKey: LPXLPKYGTFMEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679912
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4702718
• LogD (pH = 7.4): -0.98594093
• Log P: -0.7752995
• Molar Refractivity: 106.9609 cm^3
• Polarizability: 36.013447 Å^3
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.16
• LOG S: -2.12
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 2