methyl (2S,4S,5R)-1,2-dimethyl-4-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]carbamoyl}-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase ID: 343365
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: N1([C@H]([C@@H](C(=O)N(Cc2onc(c2)C)C)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H29N3O4/c1-14-9-7-8-10-17(14)19-18(12-22(3,25(19)5)21(27)28-6)20(26)24(4)13-16-11-15(2)23-29-16/h7-11,18-19H,12-13H2,1-6H3/t18-,19-,22-/m0/s1
• InChIKey: CKLRINSSXSPAPW-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26916784
• LogD (pH = 7.4): 1.9309324
• Log P: 2.3216794
• Molar Refractivity: 110.3905 cm^3
• Polarizability: 42.47026 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: 2.56
• LOG S: -3.1
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5