(3S,4R)-1-[2-(1H-imidazol-1-yl)ethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 685872
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)CCn1cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)CCn1ccnc1
• InChI: InChI=1S/C17H21N3O2/c1-13-4-2-3-5-14(13)15-10-20(11-16(15)17(21)22)9-8-19-7-6-18-12-19/h2-7,12,15-16H,8-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: IFVJDMRLAIFZNL-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5334642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2513704
• LogD (pH = 7.4): -0.810995
• Log P: -0.80101
• Molar Refractivity: 85.1633 cm^3
• Polarizability: 32.61863 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: 2.09
• LOG S: -5.24
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5