1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase ID: 829564
• Molecular Formular: C17H27N3O3S2
• Molecular Mass: 385.54458
• Monoisotopic Mass: 385.14938374
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CSc2ccccc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C17H27N3O3S2/c1-13(2)15-10-20(11-16(15)18-25(22,23)19(3)4)17(21)12-24-14-8-6-5-7-9-14/h5-9,13,15-16,18H,10-12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: IFUSHKDICOWJCP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-2-(phenylsulfanyl)ethanone
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[(phenylthio)acetyl]pyrrolidin-3-yl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.651045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0758302
• LogD (pH = 7.4): 1.0756186
• Log P: 1.0758344
• Molar Refractivity: 102.36 cm^3
• Polarizability: 40.960716 Å^3
• Polar Surface Area: 69.72 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: 2.0
• LOG S: -3.72
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5