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

• ChemBase ID: 693770
• Molecular Formular: C16H20F3N3O2
• Molecular Mass: 343.3441096
• Monoisotopic Mass: 343.15076156
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@@H]([C@H](C1)NC(=O)COC)C1CC1
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c1-24-9-14(23)21-13-8-22(7-11(13)10-4-5-10)15-12(16(17,18)19)3-2-6-20-15/h2-3,6,10-11,13H,4-5,7-9H2,1H3,(H,21,23)/t11-,13+/m1/s1
• InChIKey: GHFMGKSVKHXOCD-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.399755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6022798
• LogD (pH = 7.4): 1.8740556
• Log P: 1.8790518
• Molar Refractivity: 82.7943 cm^3
• Polarizability: 30.629274 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.18
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6