methyl (2S,4S,5R)-2-ethyl-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 460858
• Molecular Formular: C21H32N2O5
• Molecular Mass: 392.48918
• Monoisotopic Mass: 392.23112213
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC(CO)(C)C)(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)[C@]1(CC)C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC(CO)(C)C
• InChI: InChI=1S/C21H32N2O5/c1-7-21(19(26)28-6)12-16(18(25)22-20(2,3)13-24)17(23(21)4)14-8-10-15(27-5)11-9-14/h8-11,16-17,24H,7,12-13H2,1-6H3,(H,22,25)/t16-,17-,21-/m0/s1
• InChIKey: FQPSNMRQBZQWAB-FIKGOQFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-2-ethyl-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-2-ethyl-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-2-ethyl-4-{[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methyl-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.199966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09963873
• LogD (pH = 7.4): 1.5977902
• Log P: 1.8160928
• Molar Refractivity: 106.2655 cm^3
• Polarizability: 42.03221 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.58
• LOG S: -2.72
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5