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

• ChemBase ID: 818176
• Molecular Formular: C14H21N3O3S
• Molecular Mass: 311.39984
• Monoisotopic Mass: 311.13036255
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1nc(sc1)N
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C14H21N3O3S/c1-2-3-9-6-17(7-11(9)13(19)20)12(18)5-4-10-8-21-14(15)16-10/h8-9,11H,2-7H2,1H3,(H2,15,16)(H,19,20)/t9-,11-/m1/s1
• InChIKey: FTNQVIKYZCJWBJ-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8925676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.011529024
• LogD (pH = 7.4): -1.5985632
• Log P: 0.18847468
• Molar Refractivity: 79.841 cm^3
• Polarizability: 30.583864 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.56
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 6