(3S,4S)-1-[3-(furan-2-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 655220
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1occc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1ccco1
• InChI: InChI=1S/C15H21NO4/c1-2-4-11-9-16(10-13(11)15(18)19)14(17)7-6-12-5-3-8-20-12/h3,5,8,11,13H,2,4,6-7,9-10H2,1H3,(H,18,19)/t11-,13-/m1/s1
• InChIKey: AGADJTYPNXQCBX-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(furan-2-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(furan-2-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(2-furyl)propanoyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5562005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6493834
• LogD (pH = 7.4): -1.1241244
• Log P: 1.6388711
• Molar Refractivity: 73.4276 cm^3
• Polarizability: 28.489113 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.18
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6