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

• ChemBase ID: 607989
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1cnc2c1cccc2)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c25-20(10-11-23-14-22-18-8-4-5-9-19(18)23)24-12-16(17(13-24)21(26)27)15-6-2-1-3-7-15/h1-9,14,16-17H,10-13H2,(H,26,27)/t16-,17+/m0/s1
• InChIKey: FPUZHNGVSXLWAB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3081083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94786686
• LogD (pH = 7.4): -0.5334713
• Log P: 1.0973573
• Molar Refractivity: 100.4583 cm^3
• Polarizability: 39.95738 Å^3
• Polar Surface Area: 75.43 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: 2.75
• LOG S: -4.2
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5