(3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 634989
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(c2nc(ncc2CCC)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CCCc1cnc(nc1N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O2/c1-3-4-12-7-17-10(2)18-15(12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,11,13-14H,3-6,8-9H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: HLPGGNMVSSGPCX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.175485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3407999
• LogD (pH = 7.4): 0.20551755
• Log P: 1.3917708
• Molar Refractivity: 81.7779 cm^3
• Polarizability: 30.68901 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.8
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5