(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[methyl(3-methylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 524098
• Molecular Formular: C22H34N2O4
• Molecular Mass: 390.51636
• Monoisotopic Mass: 390.25185758
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CCC(C)C)C)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)N(CCC(C)C)C)C(=O)O
• InChI: InChI=1S/C22H34N2O4/c1-7-22(21(26)27)14-18(20(25)23(4)13-12-15(2)3)19(24(22)5)16-8-10-17(28-6)11-9-16/h8-11,15,18-19H,7,12-14H2,1-6H3,(H,26,27)/t18-,19-,22-/m0/s1
• InChIKey: NAYJRVNATSBWQV-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3509815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.76699966
• LogD (pH = 7.4): 0.766337
• Log P: 0.7669982
• Molar Refractivity: 109.466 cm^3
• Polarizability: 42.98509 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -7.06
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8