N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

• ChemBase ID: 490315
• Molecular Formular: C11H18F4N2O3
• Molecular Mass: 302.2658328
• Monoisotopic Mass: 302.12535533
• SMILES: C(C(F)F)(F)(F)COCC(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C11H18F4N2O3/c1-17-3-7(2-8(17)4-18)16-9(19)5-20-6-11(14,15)10(12)13/h7-8,10,18H,2-6H2,1H3,(H,16,19)/t7-,8+/m1/s1
• InChIKey: AOZJVHQEFNPEMD-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8600008
• LogD (pH = 7.4): -1.108075
• Log P: -0.4772439
• Molar Refractivity: 61.5926 cm^3
• Polarizability: 23.746094 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -2.79
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6