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

• ChemBase ID: 580061
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H24N4O3/c1-8(2)12-6-20(7-13(12)15(22)23)14(21)5-11-9(3)18-16(17)19-10(11)4/h8,12-13H,5-7H2,1-4H3,(H,22,23)(H2,17,18,19)/t12-,13+/m0/s1
• InChIKey: KMWOIQCOGZFNQM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-isopropylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4-isopropyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0212684
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2712163
• LogD (pH = 7.4): -2.7859752
• Log P: -1.0334276
• Molar Refractivity: 86.723 cm^3
• Polarizability: 32.668327 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: 0.89
• LOG S: -2.3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 4