(3R,4R)-3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](ethyl)amino}-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 505354
• Molecular Formular: C14H18ClNO5S
• Molecular Mass: 347.81442
• Monoisotopic Mass: 347.05942136
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(Cc1c(cc2c(c1)OCO2)Cl)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C14H18ClNO5S/c1-2-16(11-6-22(18,19)7-12(11)17)5-9-3-13-14(4-10(9)15)21-8-20-13/h3-4,11-12,17H,2,5-8H2,1H3/t11-,12-/m0/s1
• InChIKey: CXGLCYCJNZEFDB-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](ethyl)amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3R,4R)-3-{[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](ethyl)amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: (3R*,4R*)-4-[[(6-chloro-1,3-benzodioxol-5-yl)methyl](ethyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712766
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3396879
• LogD (pH = 7.4): 0.5843078
• Log P: 0.5885176
• Molar Refractivity: 81.1555 cm^3
• Polarizability: 33.26564 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.67
• LOG S: -2.16
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4