N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide

• ChemBase ID: 347583
• Molecular Formular: C17H24FN3O4S
• Molecular Mass: 385.4535632
• Monoisotopic Mass: 385.14715548
• SMILES: S(=O)(=O)(NC[C@H]1OCCC1)c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cccc(c1)S(=O)(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C17H24FN3O4S/c18-13-8-14(19-9-13)10-20-17(22)12-3-1-5-16(7-12)26(23,24)21-11-15-4-2-6-25-15/h1,3,5,7,13-15,19,21H,2,4,6,8-11H2,(H,20,22)/t13-,14-,15-/m0/s1
• InChIKey: ONIZJGSTUPPTCB-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-{[(2S)-oxolan-2-ylmethyl]sulfamoyl}benzamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-({[(2S)-tetrahydrofuran-2-ylmethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8614013
• LogD (pH = 7.4): -1.3409227
• Log P: -0.14735046
• Molar Refractivity: 94.9038 cm^3
• Polarizability: 37.424824 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.917526

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.1
• LOG S: -3.23
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6