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

• ChemBase ID: 487149
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCC(C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCC(C)C)C(=O)O
• InChI: InChI=1S/C20H30N2O4/c1-6-20(19(24)25)11-16(18(23)21-12-13(2)3)17(22(20)4)14-7-9-15(26-5)10-8-14/h7-10,13,16-17H,6,11-12H2,1-5H3,(H,21,23)(H,24,25)/t16-,17-,20-/m0/s1
• InChIKey: XZDALLFREZZOAL-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5054679
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17678349
• LogD (pH = 7.4): 0.17607753
• Log P: 0.176788
• Molar Refractivity: 99.8913 cm^3
• Polarizability: 39.306797 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: 2.62
• LOG S: -6.15
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7