2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase ID: 352433
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c12n(nc(n1)CC(=O)N1CCC3([C@@H](C[C@@H]3OC)O)CC1)c(cc(n2)C)C
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1nn2c(n1)nc(cc2C)C)O
• InChI: InChI=1S/C18H25N5O3/c1-11-8-12(2)23-17(19-11)20-15(21-23)10-16(25)22-6-4-18(5-7-22)13(24)9-14(18)26-3/h8,13-14,24H,4-7,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: GKFBQQDWGFCNSE-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC Traditional name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• Synonyms: (1R*,3S*)-7-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.30798537
• LogD (pH = 7.4): 0.30798575
• Log P: 0.30798578
• Molar Refractivity: 107.6333 cm^3
• Polarizability: 36.430218 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.09
• LOG S: -3.05
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 3