4-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 783398
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: C12(N(CCN(C1)Cc1nc(nc(c1)O)C)C)CCN(C(=O)CC2)C
• Canonical SMILES: Oc1cc(CN2CCN(C3(C2)CCC(=O)N(CC3)C)C)nc(n1)C
• InChI: InChI=1S/C17H27N5O2/c1-13-18-14(10-15(23)19-13)11-22-9-8-21(3)17(12-22)5-4-16(24)20(2)7-6-17/h10H,4-9,11-12H2,1-3H3,(H,18,19,23)
• InChIKey: ACQNHGKWDWHUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.964719
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7380197
• LogD (pH = 7.4): -0.9728843
• Log P: 0.2539976
• Molar Refractivity: 93.3225 cm^3
• Polarizability: 35.82242 Å^3
• Polar Surface Area: 72.8 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: -1.78
• LOG S: -1.42
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2