(3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 642107
• Molecular Formular: C14H17F3N4O3
• Molecular Mass: 346.3049896
• Monoisotopic Mass: 346.12527508
• SMILES: N1(C(=O)c2c(C(F)(F)F)nc(nc2)N)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H17F3N4O3/c1-6(2)8-4-21(5-9(8)12(23)24)11(22)7-3-19-13(18)20-10(7)14(15,16)17/h3,6,8-9H,4-5H2,1-2H3,(H,23,24)(H2,18,19,20)/t8-,9+/m0/s1
• InChIKey: COLOEUNUJSYAKT-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[2-amino-4-(trifluoromethyl)-5-pyrimidinyl]carbonyl}-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8205366
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3429063
• LogD (pH = 7.4): -1.9118892
• Log P: 1.3422968
• Molar Refractivity: 79.0903 cm^3
• Polarizability: 28.494396 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.48
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 4