2-ethyl-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 340234
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1c2n(nc1CN1CCC3(CN(C(=O)CC3)CC)CC1)cccn2
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2nn3c(n2)nccc3)CCC1=O
• InChI: InChI=1S/C17H24N6O/c1-2-22-13-17(5-4-15(22)24)6-10-21(11-7-17)12-14-19-16-18-8-3-9-23(16)20-14/h3,8-9H,2,4-7,10-13H2,1H3
• InChIKey: MBEKCVWUHXJBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14394039
• LogD (pH = 7.4): 1.0671571
• Log P: 1.1101557
• Molar Refractivity: 103.569 cm^3
• Polarizability: 34.905323 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.55
• LOG S: -2.06
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3