(3S,4S)-1-(4-aminopyrimidin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase ID: 768062
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: N1(c2nc(ccn2)N)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Nc1ccnc(n1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C12H16N4O2/c13-10-3-4-14-12(15-10)16-5-8(7-1-2-7)9(6-16)11(17)18/h3-4,7-9H,1-2,5-6H2,(H,17,18)(H2,13,14,15)/t8-,9+/m0/s1
• InChIKey: SBOBNIYMVOHCIG-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(4-amino-2-pyrimidinyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8852422
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.67443687
• LogD (pH = 7.4): -1.1004076
• Log P: -0.69844437
• Molar Refractivity: 67.5567 cm^3
• Polarizability: 24.663239 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -1.99
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3