(3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 449486
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: c1(C(=O)N2C[C@@H](C(=O)O)[C@@H](C2)CCC)c(nc(s1)N)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C13H19N3O3S/c1-3-4-8-5-16(6-9(8)12(18)19)11(17)10-7(2)15-13(14)20-10/h8-9H,3-6H2,1-2H3,(H2,14,15)(H,18,19)/t8-,9-/m1/s1
• InChIKey: NYYPIJJUJZQGCS-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.542164
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0064582312
• LogD (pH = 7.4): -1.7511369
• Log P: 0.85435265
• Molar Refractivity: 75.988 cm^3
• Polarizability: 28.49564 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -2.86
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 4