{[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase ID: 822086
• Molecular Formular: C15H22F2N4O3S
• Molecular Mass: 376.4219864
• Monoisotopic Mass: 376.13806802
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)c2ncc(cc2F)F)C1)C(C)C)N(C)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H22F2N4O3S/c1-9(2)11-7-21(8-13(11)19-25(23,24)20(3)4)15(22)14-12(17)5-10(16)6-18-14/h5-6,9,11,13,19H,7-8H2,1-4H3/t11-,13+/m0/s1
• InChIKey: CNQSIHLWNHBVKZ-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC Traditional name: {[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-isopropylpyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-{(3S*,4R*)-1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.64803
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.39212832
• LogD (pH = 7.4): 0.39191523
• Log P: 0.39213255
• Molar Refractivity: 88.529 cm^3
• Polarizability: 34.521084 Å^3
• Polar Surface Area: 82.61 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: -0.49
• LOG S: -2.84
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3