4-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 555996
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3C[C@H]([C@@](CC3)(O)CC)O)cccc2)CC1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H26N2O5S/c1-2-18(23)7-8-20(13-16(18)21)17(22)14-5-3-4-6-15(14)19-9-11-26(24,25)12-10-19/h3-6,16,21,23H,2,7-13H2,1H3/t16-,18-/m1/s1
• InChIKey: YYVJDRNIJFAQMO-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (3R*,4R*)-1-[2-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3815365
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5294979
• LogD (pH = 7.4): -0.52949756
• Log P: -0.52949715
• Molar Refractivity: 98.9438 cm^3
• Polarizability: 38.589283 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.9
• LOG S: -1.68
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 3