(3R,4R)-4-amino-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-ol

• ChemBase ID: 638862
• Molecular Formular: C10H16N4O2S
• Molecular Mass: 256.32464
• Monoisotopic Mass: 256.09939677
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)N)O)c(nc(s1)N)C
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C10H16N4O2S/c1-5-8(17-10(12)13-5)9(16)14-3-2-6(11)7(15)4-14/h6-7,15H,2-4,11H2,1H3,(H2,12,13)/t6-,7-/m1/s1
• InChIKey: HBDUMTJPVOQCLW-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.20871
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.410694
• LogD (pH = 7.4): -3.4000943
• Log P: -1.4299523
• Molar Refractivity: 65.1664 cm^3
• Polarizability: 24.583076 Å^3
• Polar Surface Area: 105.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -2.42
• LOG S: -0.31
• Polar Surface Area: 105.47 Å^2
• Rotatable Bonds: 1