(3S,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 661181
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H21FN4O3/c1-10-14(11(2)23-19(21)22-10)7-17(25)24-8-15(16(9-24)18(26)27)12-3-5-13(20)6-4-12/h3-6,15-16H,7-9H2,1-2H3,(H,26,27)(H2,21,22,23)/t15-,16+/m0/s1
• InChIKey: XTGDCGFVKGTOEM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.936879
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.80429846
• LogD (pH = 7.4): -2.29002
• Log P: -0.5615633
• Molar Refractivity: 97.8848 cm^3
• Polarizability: 36.433434 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: 1.46
• LOG S: -3.16
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 4