(3R,4R)-4-amino-1-(3-aminothiophene-2-carbonyl)piperidin-3-ol

• ChemBase ID: 840425
• Molecular Formular: C10H15N3O2S
• Molecular Mass: 241.31
• Monoisotopic Mass: 241.08849774
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)N)O)c(ccs1)N
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1sccc1N
• InChI: InChI=1S/C10H15N3O2S/c11-6-1-3-13(5-8(6)14)10(15)9-7(12)2-4-16-9/h2,4,6,8,14H,1,3,5,11-12H2/t6-,8-/m1/s1
• InChIKey: YOOCLTLKXFDKQR-HTRCEHHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-(3-aminothiophene-2-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-(3-aminothiophene-2-carbonyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-[(3-amino-2-thienyl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219394
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.452329
• LogD (pH = 7.4): -2.4440358
• Log P: -0.47392324
• Molar Refractivity: 62.999 cm^3
• Polarizability: 23.64705 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.96
• LOG S: -1.45
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 1