(3R,4S)-4-cyclopropyl-1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine

• ChemBase ID: 823046
• Molecular Formular: C14H17F3N2O2S
• Molecular Mass: 334.3571896
• Monoisotopic Mass: 334.09628345
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2S/c15-14(16,17)10-2-1-3-11(6-10)22(20,21)19-7-12(9-4-5-9)13(18)8-19/h1-3,6,9,12-13H,4-5,7-8,18H2/t12-,13+/m1/s1
• InChIKey: NHZBGJYBVAWVPR-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1726592
• LogD (pH = 7.4): -0.14580409
• Log P: 1.8028806
• Molar Refractivity: 76.2632 cm^3
• Polarizability: 29.73415 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: 2.54
• LOG S: -2.8
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3