(3R,4R)-3-{ethyl[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 718103
• Molecular Formular: C13H19NO4S
• Molecular Mass: 285.35926
• Monoisotopic Mass: 285.10347909
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(C/C=C/c1occc1)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)C/C=C/c1ccco1
• InChI: InChI=1S/C13H19NO4S/c1-2-14(7-3-5-11-6-4-8-18-11)12-9-19(16,17)10-13(12)15/h3-6,8,12-13,15H,2,7,9-10H2,1H3/b5-3+/t12-,13-/m0/s1
• InChIKey: GOMJXRIVPFALOG-CDBNLRSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-{ethyl[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3R,4R)-3-{ethyl[(2E)-3-(furan-2-yl)prop-2-en-1-yl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: (3R*,4R*)-4-{ethyl[(2E)-3-(2-furyl)prop-2-en-1-yl]amino}tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6422038
• LogD (pH = 7.4): 0.011521007
• Log P: 0.031401787
• Molar Refractivity: 73.2933 cm^3
• Polarizability: 29.228931 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -1.22
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5