{[(3S,4R)-1-(2,4-difluorobenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase ID: 491415
• Molecular Formular: C16H23F2N3O3S
• Molecular Mass: 375.4339264
• Monoisotopic Mass: 375.14281905
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2c(cc(cc2)F)F)C1)C(C)C)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H23F2N3O3S/c1-10(2)13-8-21(9-15(13)19-25(23,24)20(3)4)16(22)12-6-5-11(17)7-14(12)18/h5-7,10,13,15,19H,8-9H2,1-4H3/t13-,15+/m0/s1
• InChIKey: PKJKKYLNVJITPN-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R)-1-(2,4-difluorobenzoyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(3S,4R)-1-(2,4-difluorobenzoyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-[(3S*,4R*)-1-(2,4-difluorobenzoyl)-4-isopropylpyrrolidin-3-yl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.648474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2239504
• LogD (pH = 7.4): 1.2237376
• Log P: 1.2239547
• Molar Refractivity: 91.0579 cm^3
• Polarizability: 35.342747 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.41
• LOG S: -2.29
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3