(1R,3S)-7-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 699294
• Molecular Formular: C14H17F3N4O3
• Molecular Mass: 346.3049896
• Monoisotopic Mass: 346.12527508
• SMILES: c1(c(C(F)(F)F)nc(nc1)N)C(=O)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C14H17F3N4O3/c15-14(16,17)10-7(6-19-12(18)20-10)11(24)21-3-1-13(2-4-21)8(22)5-9(13)23/h6,8-9,22-23H,1-5H2,(H2,18,19,20)/t8-,9+
• InChIKey: MXAWCHFLFCOPLH-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-{[2-amino-4-(trifluoromethyl)-5-pyrimidinyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.350758
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.65488786
• LogD (pH = 7.4): -0.6548547
• Log P: -0.6548543
• Molar Refractivity: 78.7941 cm^3
• Polarizability: 28.494402 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: -0.81
• LOG S: -2.34
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 2