(3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 511631
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: N1(c2nc(nc(c2)OC)N)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C13H20N4O3/c1-3-4-8-6-17(7-9(8)12(18)19)10-5-11(20-2)16-13(14)15-10/h5,8-9H,3-4,6-7H2,1-2H3,(H,18,19)(H2,14,15,16)/t8-,9-/m1/s1
• InChIKey: NCXBWGQEMZYPAF-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(2-amino-6-methoxy-4-pyrimidinyl)-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8636184
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.08106833
• LogD (pH = 7.4): -0.6285134
• Log P: -0.061052147
• Molar Refractivity: 76.188 cm^3
• Polarizability: 27.92655 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -2.58
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 5