(3R,4S)-1-[(4-fluorophenyl)methanesulfonyl]-4-phenylpyrrolidin-3-amine

• ChemBase ID: 722670
• Molecular Formular: C17H19FN2O2S
• Molecular Mass: 334.4083632
• Monoisotopic Mass: 334.11512708
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)N)c1ccccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C17H19FN2O2S/c18-15-8-6-13(7-9-15)12-23(21,22)20-10-16(17(19)11-20)14-4-2-1-3-5-14/h1-9,16-17H,10-12,19H2/t16-,17+/m1/s1
• InChIKey: OTBHMTWRDQYGPO-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(4-fluorophenyl)methanesulfonyl]-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-[(4-fluorophenyl)methanesulfonyl]-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(4-fluorobenzyl)sulfonyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1984042
• LogD (pH = 7.4): 0.14182243
• Log P: 1.6958125
• Molar Refractivity: 87.8409 cm^3
• Polarizability: 34.895355 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: 2.67
• LOG S: -2.91
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3