methyl (2S,4R)-1-({3-[(2,6-dimethylphenyl)carbamoyl]phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 539212
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1cc(C(=O)Nc2c(cccc2C)C)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C(=O)Nc1c(C)cccc1C)O
• InChI: InChI=1S/C22H26N2O4/c1-14-6-4-7-15(2)20(14)23-21(26)17-9-5-8-16(10-17)12-24-13-18(25)11-19(24)22(27)28-3/h4-10,18-19,25H,11-13H2,1-3H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: HILLMAKMIBYARQ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-({3-[(2,6-dimethylphenyl)carbamoyl]phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-({3-[(2,6-dimethylphenyl)carbamoyl]phenyl}methyl)-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-(3-{[(2,6-dimethylphenyl)amino]carbonyl}benzyl)-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7262063
• LogD (pH = 7.4): 3.1190772
• Log P: 3.1273036
• Molar Refractivity: 109.6745 cm^3
• Polarizability: 41.536057 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -3.29
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6