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

• ChemBase ID: 742235
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1n(ccn1)CCC)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1nccn1CCC
• InChI: InChI=1S/C15H25N3O2/c1-3-5-12-9-17(10-13(12)15(19)20)11-14-16-6-8-18(14)7-4-2/h6,8,12-13H,3-5,7,9-11H2,1-2H3,(H,19,20)/t12-,13-/m1/s1
• InChIKey: XYEMYTUCSWWPJM-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3126805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6581941
• LogD (pH = 7.4): -0.6939501
• Log P: -0.6539368
• Molar Refractivity: 78.3523 cm^3
• Polarizability: 30.471718 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -5.44
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7