(3S,4S)-3-hydroxy-4-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 854712
• Molecular Formular: C20H27N3O4S
• Molecular Mass: 405.51108
• Monoisotopic Mass: 405.17222736
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(Cc1nc(no1)C1(c2ccc(cc2)C)CCCC1)C
• Canonical SMILES: CN([C@@H]1CS(=O)(=O)C[C@H]1O)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O4S/c1-14-5-7-15(8-6-14)20(9-3-4-10-20)19-21-18(27-22-19)11-23(2)16-12-28(25,26)13-17(16)24/h5-8,16-17,24H,3-4,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: FGIGZXFXTZBMSN-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-4-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.713115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3142579
• LogD (pH = 7.4): 2.3478312
• Log P: 2.3482769
• Molar Refractivity: 117.1355 cm^3
• Polarizability: 41.86983 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.04
• LOG S: -2.22
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5