1-[4-(thiomorpholine-4-sulfonyl)benzoyl]pyrrolidin-3-ol

• ChemBase ID: 564522
• Molecular Formular: C15H20N2O4S2
• Molecular Mass: 356.4603
• Monoisotopic Mass: 356.08644913
• SMILES: S(=O)(=O)(N1CCSCC1)c1ccc(C(=O)N2CC(CC2)O)cc1
• Canonical SMILES: OC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C15H20N2O4S2/c18-13-5-6-16(11-13)15(19)12-1-3-14(4-2-12)23(20,21)17-7-9-22-10-8-17/h1-4,13,18H,5-11H2
• InChIKey: DVSHHUUVLYPLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(thiomorpholine-4-sulfonyl)benzoyl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[4-(thiomorpholine-4-sulfonyl)benzoyl]pyrrolidin-3-ol
• Synonyms: 1-[4-(4-thiomorpholinylsulfonyl)benzoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0561203
• LogD (pH = 7.4): -0.056120254
• Log P: -0.056120235
• Molar Refractivity: 91.1001 cm^3
• Polarizability: 35.4621 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.55
• LOG S: -2.64
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2