(2S,4S,5R)-4-[(3,3-dimethylbutyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 819107
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCCC(C)(C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCCC(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H34N2O4/c1-7-22(20(26)27)14-17(19(25)23-13-12-21(2,3)4)18(24(22)5)15-8-10-16(28-6)11-9-15/h8-11,17-18H,7,12-14H2,1-6H3,(H,23,25)(H,26,27)/t17-,18-,22-/m0/s1
• InChIKey: QBDSXBIACKHKHX-SPEDKVCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-4-[(3,3-dimethylbutyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-4-[(3,3-dimethylbutyl)carbamoyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-4-{[(3,3-dimethylbutyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2201892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84334844
• LogD (pH = 7.4): 0.84262514
• Log P: 0.84334093
• Molar Refractivity: 109.0444 cm^3
• Polarizability: 42.98509 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: 3.5
• LOG S: -7.11
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8