(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 566429
• Molecular Formular: C20H25N3O5
• Molecular Mass: 387.4296
• Monoisotopic Mass: 387.17942092
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCc1nocc1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCc1nocc1)C(=O)O
• InChI: InChI=1S/C20H25N3O5/c1-4-20(19(25)26)11-16(18(24)21-12-14-9-10-28-22-14)17(23(20)2)13-5-7-15(27-3)8-6-13/h5-10,16-17H,4,11-12H2,1-3H3,(H,21,24)(H,25,26)/t16-,17-,20-/m0/s1
• InChIKey: JXSQWAVVGYBTTK-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-2-ethyl-4-{[(isoxazol-3-ylmethyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4610366
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8969934
• LogD (pH = 7.4): -0.89790785
• Log P: -0.896997
• Molar Refractivity: 101.6795 cm^3
• Polarizability: 39.408207 Å^3
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.86
• LOG S: -4.83
• Polar Surface Area: 104.9 Å^2
• Rotatable Bonds: 7