(3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 489099
• Molecular Formular: C14H21FN2O2S
• Molecular Mass: 300.3921432
• Monoisotopic Mass: 300.13077714
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1cc(c(cc1)C)F
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C14H21FN2O2S/c1-3-4-11-8-17(9-14(11)16)20(18,19)12-6-5-10(2)13(15)7-12/h5-7,11,14H,3-4,8-9,16H2,1-2H3/t11-,14-/m0/s1
• InChIKey: ISVKOGLXFRCDOJ-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(3-fluoro-4-methylbenzenesulfonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(3-fluoro-4-methylphenyl)sulfonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.774123
• LogD (pH = 7.4): 0.24627054
• Log P: 2.202431
• Molar Refractivity: 77.4017 cm^3
• Polarizability: 30.743233 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: 3.22
• LOG S: -3.13
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3