(3R,4R)-4-ethyl-1-(1H-pyrrole-2-carbonyl)piperidine-3,4-diol

• ChemBase ID: 578363
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C12H18N2O3/c1-2-12(17)5-7-14(8-10(12)15)11(16)9-4-3-6-13-9/h3-4,6,10,13,15,17H,2,5,7-8H2,1H3/t10-,12-/m1/s1
• InChIKey: FGDSXDJOIKHPHC-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-(1H-pyrrole-2-carbonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-(1H-pyrrole-2-carbonyl)piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-(1H-pyrrol-2-ylcarbonyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228789
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.2980126
• LogD (pH = 7.4): -0.29801318
• Log P: -0.29801255
• Molar Refractivity: 63.5497 cm^3
• Polarizability: 24.316845 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: -1.49
• LOG S: -0.98
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 2