(3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 720114
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1cnc(nc1)N)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnc(nc1)N
• InChI: InChI=1S/C13H20N4O2/c1-2-3-10-7-17(8-11(10)12(18)19)6-9-4-15-13(14)16-5-9/h4-5,10-11H,2-3,6-8H2,1H3,(H,18,19)(H2,14,15,16)/t10-,11-/m1/s1
• InChIKey: JGJJEIKFGHZJDP-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-amino-5-pyrimidinyl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.047197
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8515726
• LogD (pH = 7.4): -1.8600272
• Log P: -1.850969
• Molar Refractivity: 73.2119 cm^3
• Polarizability: 27.583078 Å^3
• Polar Surface Area: 92.34 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: 0.52
• LOG S: -3.64
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5