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

• ChemBase ID: 558190
• Molecular Formular: C17H26F3N3O2S
• Molecular Mass: 393.4674496
• Monoisotopic Mass: 393.16978275
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(C(F)(F)F)ccc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H26F3N3O2S/c1-12(2)15-10-23(11-16(15)21-26(24,25)22(3)4)9-13-6-5-7-14(8-13)17(18,19)20/h5-8,12,15-16,21H,9-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: NDRJFPUVXDCPPI-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.704079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6107384
• LogD (pH = 7.4): 2.1811101
• Log P: 2.4598036
• Molar Refractivity: 96.2697 cm^3
• Polarizability: 37.44589 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -3.17
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5