(2S,4S)-4-amino-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 342883
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN4O2/c17-12-3-1-11(2-4-12)15-19-6-10(7-20-15)8-21-9-13(18)5-14(21)16(22)23/h1-4,6-7,13-14H,5,8-9,18H2,(H,22,23)/t13-,14-/m0/s1
• InChIKey: AFMUSJFHMDMZFU-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1511462
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8492991
• LogD (pH = 7.4): -0.84134203
• Log P: -0.80744755
• Molar Refractivity: 97.8272 cm^3
• Polarizability: 34.572266 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.35
• LOG S: -4.85
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4