N-[(3R,4S)-4-(propan-2-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 700321
• Molecular Formular: C14H20F3N3O2S
• Molecular Mass: 351.3877096
• Monoisotopic Mass: 351.12283256
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@@H]([C@@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)c1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C14H20F3N3O2S/c1-9(2)10-7-20(8-12(10)19-23(3,21)22)13-11(14(15,16)17)5-4-6-18-13/h4-6,9-10,12,19H,7-8H2,1-3H3/t10-,12+/m1/s1
• InChIKey: IBZORMOCQDVBLK-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-(propan-2-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[3-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[3-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.361076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7353067
• LogD (pH = 7.4): 2.0065277
• Log P: 2.011938
• Molar Refractivity: 81.7441 cm^3
• Polarizability: 31.110563 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.13
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4