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

• ChemBase ID: 472805
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1n(ccn1)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1nccn1C
• InChI: InChI=1S/C13H21N3O2/c1-3-4-10-7-16(8-11(10)13(17)18)9-12-14-5-6-15(12)2/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)/t10-,11-/m1/s1
• InChIKey: AMWURNOHXOQVQZ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.350689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5399753
• LogD (pH = 7.4): -1.5709217
• Log P: -1.535669
• Molar Refractivity: 69.0797 cm^3
• Polarizability: 26.79706 Å^3
• Polar Surface Area: 58.36 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: 1.44
• LOG S: -4.33
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5