(3R,4S)-4-cyclopropyl-1-(2-fluoro-5-methylbenzenesulfonyl)pyrrolidin-3-amine

• ChemBase ID: 727835
• Molecular Formular: C14H19FN2O2S
• Molecular Mass: 298.3762632
• Monoisotopic Mass: 298.11512708
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1)F
• InChI: InChI=1S/C14H19FN2O2S/c1-9-2-5-12(15)14(6-9)20(18,19)17-7-11(10-3-4-10)13(16)8-17/h2,5-6,10-11,13H,3-4,7-8,16H2,1H3/t11-,13+/m1/s1
• InChIKey: RHBYPXZRTYRRQP-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-(2-fluoro-5-methylbenzenesulfonyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-(2-fluoro-5-methylbenzenesulfonyl)pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[(2-fluoro-5-methylphenyl)sulfonyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3943843
• LogD (pH = 7.4): -0.3675289
• Log P: 1.5811555
• Molar Refractivity: 75.5471 cm^3
• Polarizability: 30.026756 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -2.0
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2