(3S,4S)-1-(3-ethoxypropanoyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 487461
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H](C1)CCC)C(=O)O
• InChI: InChI=1S/C13H23NO4/c1-3-5-10-8-14(9-11(10)13(16)17)12(15)6-7-18-4-2/h10-11H,3-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
• InChIKey: FTNOVRICMQASRJ-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-ethoxypropanoyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(3-ethoxypropanoyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(3-ethoxypropanoyl)-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.379539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27517167
• LogD (pH = 7.4): -2.0283692
• Log P: 0.8753225
• Molar Refractivity: 67.4612 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -2.29
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7