(3S,4S)-1-[2-(methylamino)pyrimidine-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 856019
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C14H20N4O3/c1-3-4-9-7-18(8-11(9)13(20)21)12(19)10-5-16-14(15-2)17-6-10/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,20,21)(H,15,16,17)/t9-,11-/m1/s1
• InChIKey: DMHYEZXQLUBCPM-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(methylamino)pyrimidine-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(methylamino)pyrimidine-5-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6432405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3305954
• LogD (pH = 7.4): -2.7951777
• Log P: 0.53785163
• Molar Refractivity: 79.0344 cm^3
• Polarizability: 28.956272 Å^3
• Polar Surface Area: 95.42 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: -0.41
• LOG S: -2.29
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5