3-[(3R,4S)-3-(5-chlorofuran-2-amido)-4-propylpyrrolidin-1-yl]propanoic acid

• ChemBase ID: 421477
• Molecular Formular: C15H21ClN2O4
• Molecular Mass: 328.79124
• Monoisotopic Mass: 328.11898484
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCC(=O)O)CCC)oc(cc1)Cl
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(o1)Cl)CCC(=O)O
• InChI: InChI=1S/C15H21ClN2O4/c1-2-3-10-8-18(7-6-14(19)20)9-11(10)17-15(21)12-4-5-13(16)22-12/h4-5,10-11H,2-3,6-9H2,1H3,(H,17,21)(H,19,20)/t10-,11-/m0/s1
• InChIKey: YQVUQLVILMDAQU-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4S)-3-(5-chlorofuran-2-amido)-4-propylpyrrolidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3R,4S)-3-(5-chlorofuran-2-amido)-4-propylpyrrolidin-1-yl]propanoic acid
• Synonyms: 3-{(3R*,4S*)-3-[(5-chloro-2-furoyl)amino]-4-propyl-1-pyrrolidinyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7815557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2503672
• LogD (pH = 7.4): -1.2605842
• Log P: -1.246178
• Molar Refractivity: 82.218 cm^3
• Polarizability: 31.833014 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -3.68
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 7