(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 864823
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H20N2O3/c1-11-14(12(2)22-18-11)8-19-9-15(16(10-19)17(20)21)13-6-4-3-5-7-13/h3-7,15-16H,8-10H2,1-2H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: DJQFFYCVKYTTBH-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.688962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8414883
• LogD (pH = 7.4): -0.83904535
• Log P: -0.8373167
• Molar Refractivity: 83.9774 cm^3
• Polarizability: 31.793898 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -5.03
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4