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

• ChemBase ID: 855490
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C19H18N2O4S/c22-15-9-21(19(23)14-8-18-13(20-14)4-6-26-18)5-3-12(15)11-1-2-16-17(7-11)25-10-24-16/h1-2,4,6-8,12,15,20,22H,3,5,9-10H2/t12-,15+/m0/s1
• InChIKey: FGKCBJBWPLUVKL-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.809993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0740035
• LogD (pH = 7.4): 2.072543
• Log P: 2.0740223
• Molar Refractivity: 96.6207 cm^3
• Polarizability: 38.190495 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -3.79
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2