(3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 866145
• Molecular Formular: C12H15F3N4O3
• Molecular Mass: 320.2677096
• Monoisotopic Mass: 320.10962502
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)c(C(F)(F)F)nc(nc1)N
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C12H15F3N4O3/c1-11(22)2-3-19(5-7(11)20)9(21)6-4-17-10(16)18-8(6)12(13,14)15/h4,7,20,22H,2-3,5H2,1H3,(H2,16,17,18)/t7-,11-/m0/s1
• InChIKey: VLTZNHUGGHZHRT-CPCISQLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-{[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]carbonyl}-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46219
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6304052
• LogD (pH = 7.4): -0.63037246
• Log P: -0.6303717
• Molar Refractivity: 71.3018 cm^3
• Polarizability: 25.596863 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.71
• LOG S: -2.24
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 2