(3S,4S)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 368774
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)Cc1ccc(cc1)CO
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C17H23NO4/c1-2-3-14-9-18(10-15(14)17(21)22)16(20)8-12-4-6-13(11-19)7-5-12/h4-7,14-15,19H,2-3,8-11H2,1H3,(H,21,22)/t14-,15-/m1/s1
• InChIKey: RDQQGFLLKCDYSJ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-{[4-(hydroxymethyl)phenyl]acetyl}-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: 1.5226134
• Molar Refractivity: 83.0976 cm^3
• Polarizability: 32.206314 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.456643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44304654
• LogD (pH = 7.4): -1.3210913

供应商提供(Chembridge)

• Log P: 1.41
• LOG S: -2.63
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2