methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 349738
• Molecular Formular: C20H24ClN3O4
• Molecular Mass: 405.87526
• Monoisotopic Mass: 405.14553394
• SMILES: N1([C@H]([C@@H](C(=O)N(Cc2nocc2)C)C[C@]1(C(=O)OC)C)c1c(Cl)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1Cl)C(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C20H24ClN3O4/c1-20(19(26)27-4)11-15(18(25)23(2)12-13-9-10-28-22-13)17(24(20)3)14-7-5-6-8-16(14)21/h5-10,15,17H,11-12H2,1-4H3/t15-,17-,20-/m0/s1
• InChIKey: ANILSPVQSMXZFN-KNBMTAEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[methyl(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-4-{[(3-isoxazolylmethyl)(methyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4432055
• LogD (pH = 7.4): 2.3957567
• Log P: 2.4424033
• Molar Refractivity: 105.1629 cm^3
• Polarizability: 40.858498 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.55
• LOG S: -2.42
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5