(2S,4S,5R)-4-[(carboxymethyl)(methyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 650781
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: N1([C@H]([C@@H](C(=O)N(CC(=O)O)C)C[C@]1(C(=O)O)C)c1c(C)cccc1)C
• Canonical SMILES: OC(=O)CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)C
• InChI: InChI=1S/C18H24N2O5/c1-11-7-5-6-8-12(11)15-13(16(23)19(3)10-14(21)22)9-18(2,17(24)25)20(15)4/h5-8,13,15H,9-10H2,1-4H3,(H,21,22)(H,24,25)/t13-,15-,18-/m0/s1
• InChIKey: QLDCQDYDWXLITM-YEWWUXTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-[(carboxymethyl)(methyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-[carboxymethyl(methyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-{[(carboxymethyl)(methyl)amino]carbonyl}-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5218695
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.694231
• LogD (pH = 7.4): -4.35692
• Log P: -1.2663589
• Molar Refractivity: 91.1824 cm^3
• Polarizability: 35.43383 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.28
• LOG S: -4.9
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 5