(3R,4R)-3-{ethyl[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]amino}-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 382348
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S1(=O)(=O)C[C@@H]([C@H](C1)O)N(CCn1c(=O)oc2c1cccc2)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C15H20N2O5S/c1-2-16(12-9-23(20,21)10-13(12)18)7-8-17-11-5-3-4-6-14(11)22-15(17)19/h3-6,12-13,18H,2,7-10H2,1H3/t12-,13-/m0/s1
• InChIKey: KFZXKCVYELABCO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-{ethyl[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)ethyl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3R,4R)-3-{ethyl[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: 3-(2-{ethyl[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]amino}ethyl)-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7133255
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1339269
• LogD (pH = 7.4): -0.3668304
• Log P: -0.3390659
• Molar Refractivity: 83.3823 cm^3
• Polarizability: 33.71268 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -1.51
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 5