(3S,4S)-3-hydroxy-4-{methyl[2-methyl-2-(morpholin-4-yl)propyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 471571
• Molecular Formular: C13H26N2O4S
• Molecular Mass: 306.42154
• Monoisotopic Mass: 306.16132832
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(CC(N1CCOCC1)(C)C)C
• Canonical SMILES: CN([C@@H]1CS(=O)(=O)C[C@H]1O)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C13H26N2O4S/c1-13(2,15-4-6-19-7-5-15)10-14(3)11-8-20(17,18)9-12(11)16/h11-12,16H,4-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: XQKDIFDQGTUULW-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-{methyl[2-methyl-2-(morpholin-4-yl)propyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-{methyl[2-methyl-2-(morpholin-4-yl)propyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-[methyl(2-methyl-2-morpholin-4-ylpropyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.713832
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9071362
• LogD (pH = 7.4): -1.4281303
• Log P: -1.2227459
• Molar Refractivity: 77.3732 cm^3
• Polarizability: 31.800568 Å^3
• Polar Surface Area: 70.08 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: -1.18
• LOG S: 0.51
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4