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

• ChemBase ID: 373944
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCc1ccc(Cl)cc1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O
• InChI: InChI=1S/C18H20ClN3O3/c19-13-6-4-12(5-7-13)2-1-3-16(23)22-10-14(15(11-22)18(24)25)17-20-8-9-21-17/h4-9,14-15H,1-3,10-11H2,(H,20,21)(H,24,25)/t14-,15-/m1/s1
• InChIKey: UDVLHMJJFKVLCI-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0144043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7997066
• LogD (pH = 7.4): -0.13205233
• Log P: 0.8451266
• Molar Refractivity: 93.5106 cm^3
• Polarizability: 36.220295 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.1
• LOG S: -3.63
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 6