1-(2,5-di-tert-butylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]urea

• ChemBase ID: 596795
• Molecular Formular: C19H30N2O4S
• Molecular Mass: 382.5175
• Monoisotopic Mass: 382.19262845
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)Nc1c(ccc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)Nc1cc(ccc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C19H30N2O4S/c1-18(2,3)12-7-8-13(19(4,5)6)14(9-12)20-17(23)21-15-10-26(24,25)11-16(15)22/h7-9,15-16,22H,10-11H2,1-6H3,(H2,20,21,23)/t15-,16-/m1/s1
• InChIKey: QUTHKUOKDMMOIL-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-di-tert-butylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]urea
• IUPAC Traditional name: 1-(2,5-di-tert-butylphenyl)-3-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]urea
• Synonyms: N-(2,5-di-tert-butylphenyl)-N'-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.274622
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2809882
• LogD (pH = 7.4): 2.2809877
• Log P: 2.2809882
• Molar Refractivity: 103.0607 cm^3
• Polarizability: 40.52915 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.78
• LOG S: -4.36
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4