(3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 793385
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1cc(no1)C1CCCCC1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C18H28N2O3/c1-2-6-14-10-20(12-16(14)18(21)22)11-15-9-17(19-23-15)13-7-4-3-5-8-13/h9,13-14,16H,2-8,10-12H2,1H3,(H,21,22)/t14-,16-/m1/s1
• InChIKey: WGFAZVPKFVRHLA-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(3-cyclohexylisoxazol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4471178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7516185
• LogD (pH = 7.4): 0.74428636
• Log P: 0.7534968
• Molar Refractivity: 89.0144 cm^3
• Polarizability: 34.444244 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -6.46
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 6