[(2S)-1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 623234
• Molecular Formular: C16H22N2O4S2
• Molecular Mass: 370.48688
• Monoisotopic Mass: 370.10209919
• SMILES: S(=O)(=O)(N1[C@H](CO)CCC1)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C16H22N2O4S2/c19-12-14-4-2-6-18(14)24(21,22)15-5-1-3-13(11-15)16(20)17-7-9-23-10-8-17/h1,3,5,11,14,19H,2,4,6-10,12H2/t14-/m0/s1
• InChIKey: OOULJPNXDCUUFM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-[3-(thiomorpholine-4-carbonyl)benzenesulfonyl]pyrrolidin-2-yl]methanol
• Synonyms: ((2S)-1-{[3-(thiomorpholin-4-ylcarbonyl)phenyl]sulfonyl}pyrrolidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46124235
• LogD (pH = 7.4): 0.46124244
• Log P: 0.46124244
• Molar Refractivity: 95.7447 cm^3
• Polarizability: 37.292225 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -3.07
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3