dimethyl({[(3S,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase ID: 455376
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: n1c(N2C[C@H]([C@H](NS(=O)(=O)N(C)C)C2)C(C)C)noc1c1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)c1noc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H25N5O3S/c1-12(2)14-10-22(11-15(14)20-26(23,24)21(3)4)17-18-16(25-19-17)13-8-6-5-7-9-13/h5-9,12,14-15,20H,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: OTJQJNRFNFRIHL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[(3S,4R)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC Traditional name: {[(3S,4R)-4-isopropyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• Synonyms: N'-[(3S*,4R*)-4-isopropyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-yl]-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.571086
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1301782
• LogD (pH = 7.4): 2.1299248
• Log P: 2.1301842
• Molar Refractivity: 111.8456 cm^3
• Polarizability: 39.557323 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.33
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 4