(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(1-propylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 763619
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC1(CC1)CCC)(C(=O)O)CC)C
• Canonical SMILES: CCCC1(CC1)NC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O
• InChI: InChI=1S/C22H32N2O4/c1-5-11-21(12-13-21)23-19(25)17-14-22(6-2,20(26)27)24(3)18(17)15-7-9-16(28-4)10-8-15/h7-10,17-18H,5-6,11-14H2,1-4H3,(H,23,25)(H,26,27)/t17-,18-,22-/m0/s1
• InChIKey: VVKHKFDWBRHOPO-SPEDKVCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3948482
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.64573056
• LogD (pH = 7.4): 0.6447199
• Log P: 0.64572126
• Molar Refractivity: 107.1215 cm^3
• Polarizability: 42.260082 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -6.82
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8