3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one

• ChemBase ID: 355966
• Molecular Formular: C13H21N3O3S
• Molecular Mass: 299.38914
• Monoisotopic Mass: 299.13036255
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C13H21N3O3S/c1-2-13(19)5-6-16(7-10(13)17)11(18)4-3-9-8-20-12(14)15-9/h8,10,17,19H,2-7H2,1H3,(H2,14,15)/t10-,13-/m1/s1
• InChIKey: DFYDOTGTEFZKJR-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• Synonyms: (3R*,4R*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381719
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5462504
• LogD (pH = 7.4): -0.4859605
• Log P: -0.48513094
• Molar Refractivity: 76.5241 cm^3
• Polarizability: 29.4676 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.05
• LOG S: -2.65
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4