(3S,4S)-1-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 325174
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCn1cnc2c1cccc2
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c1-2-5-13-10-21(11-14(13)18(23)24)17(22)8-9-20-12-19-15-6-3-4-7-16(15)20/h3-4,6-7,12-14H,2,5,8-11H2,1H3,(H,23,24)/t13-,14-/m1/s1
• InChIKey: CKBNYBWSKIQLRV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(1H-1,3-benzodiazol-1-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(1,3-benzodiazol-1-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(1H-benzimidazol-1-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3917956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7407839
• LogD (pH = 7.4): -0.7425522
• Log P: 0.88497496
• Molar Refractivity: 89.5653 cm^3
• Polarizability: 35.88954 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.67
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6