(3R,4S)-1-[(4-methylthiophen-2-yl)sulfonyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 860348
• Molecular Formular: C12H20N2O2S2
• Molecular Mass: 288.4294
• Monoisotopic Mass: 288.09661989
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1scc(c1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C12H20N2O2S2/c1-3-4-10-6-14(7-11(10)13)18(15,16)12-5-9(2)8-17-12/h5,8,10-11H,3-4,6-7,13H2,1-2H3/t10-,11-/m0/s1
• InChIKey: OBJFCKLNSWVXCY-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(4-methylthiophen-2-yl)sulfonyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(4-methylthiophen-2-ylsulfonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(4-methyl-2-thienyl)sulfonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9703853
• LogD (pH = 7.4): 0.050019667
• Log P: 2.006167
• Molar Refractivity: 73.451 cm^3
• Polarizability: 29.758856 Å^3
• Polar Surface Area: 63.4 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: 2.39
• LOG S: -2.34
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3