(2S,4S,5R)-4-[(2-carboxyethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 760158
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCC(=O)O)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H26N2O6/c1-4-19(18(25)26)11-14(17(24)20-10-9-15(22)23)16(21(19)2)12-5-7-13(27-3)8-6-12/h5-8,14,16H,4,9-11H2,1-3H3,(H,20,24)(H,22,23)(H,25,26)/t14-,16-,19-/m0/s1
• InChIKey: JRQLLBKZGLJSQA-QOKNQOGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-[(2-carboxyethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-[(2-carboxyethyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-{[(2-carboxyethyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1711103
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.7383883
• LogD (pH = 7.4): -4.433614
• Log P: -1.3885654
• Molar Refractivity: 96.9311 cm^3
• Polarizability: 38.052414 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.01
• LOG S: -4.89
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 8