(3S,4R)-4-(hydroxymethyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-ol

• ChemBase ID: 624905
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C13H16N2O3S/c16-7-8-1-3-15(6-11(8)17)13(18)10-5-12-9(14-10)2-4-19-12/h2,4-5,8,11,14,16-17H,1,3,6-7H2/t8-,11-/m1/s1
• InChIKey: WZDQEUSMJGAIBL-LDYMZIIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.810018
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.078155845
• LogD (pH = 7.4): -0.07961643
• Log P: -0.07813714
• Molar Refractivity: 72.5887 cm^3
• Polarizability: 28.60537 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.46
• LOG S: -2.16
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 2