N-{[(2S,4S)-4-fluoro-1-(propane-2-sulfonyl)pyrrolidin-2-yl]methyl}morpholine-4-sulfonamide

• ChemBase ID: 559664
• Molecular Formular: C12H24FN3O5S2
• Molecular Mass: 373.4644632
• Monoisotopic Mass: 373.1141411
• SMILES: S(=O)(=O)(N1[C@H](CNS(=O)(=O)N2CCOCC2)C[C@@H](C1)F)C(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)S(=O)(=O)C(C)C)CNS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H24FN3O5S2/c1-10(2)22(17,18)16-9-11(13)7-12(16)8-14-23(19,20)15-3-5-21-6-4-15/h10-12,14H,3-9H2,1-2H3/t11-,12-/m0/s1
• InChIKey: IBLCBBCKTJUQNW-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-(propane-2-sulfonyl)pyrrolidin-2-yl]methyl}morpholine-4-sulfonamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-(propane-2-sulfonyl)pyrrolidin-2-yl]methyl}morpholine-4-sulfonamide
• Synonyms: N-{[(2S,4S)-4-fluoro-1-(isopropylsulfonyl)pyrrolidin-2-yl]methyl}morpholine-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115111
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5114877
• LogD (pH = 7.4): -1.5122191
• Log P: -1.5114784
• Molar Refractivity: 82.7495 cm^3
• Polarizability: 34.19101 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.29
• LOG S: -2.13
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3