(3S,4S)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 372895
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(N2C[C@@H](C(=O)O)[C@@H](C2)CCC)nc(nc2c1CCC2)N
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1nc(N)nc2c1CCC2
• InChI: InChI=1S/C15H22N4O2/c1-2-4-9-7-19(8-11(9)14(20)21)13-10-5-3-6-12(10)17-15(16)18-13/h9,11H,2-8H2,1H3,(H,20,21)(H2,16,17,18)/t9-,11-/m1/s1
• InChIKey: WZLHSTFNBXXJTE-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1459093
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3873599
• LogD (pH = 7.4): 0.1526815
• Log P: 0.37183174
• Molar Refractivity: 81.8687 cm^3
• Polarizability: 30.005722 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: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -2.92
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4