(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(propylcarbamoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 776502
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCC)(C(=O)O)CC)C
• Canonical SMILES: CCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-5-11-20-17(22)15-12-19(6-2,18(23)24)21(3)16(15)13-7-9-14(25-4)10-8-13/h7-10,15-16H,5-6,11-12H2,1-4H3,(H,20,22)(H,23,24)/t15-,16-,19-/m0/s1
• InChIKey: FUSMQYSGOHDTMX-BXWFABGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(propylcarbamoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(propylcarbamoyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(propylamino)carbonyl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4585636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1882097
• LogD (pH = 7.4): -0.18891935
• Log P: -0.18820775
• Molar Refractivity: 95.4197 cm^3
• Polarizability: 37.468662 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -5.75
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7