3,3,3-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase ID: 587774
• Molecular Formular: C13H23F3N2O2
• Molecular Mass: 296.3291296
• Monoisotopic Mass: 296.17116265
• SMILES: [C@H]1([C@H](CN(C1)CCOC)C(C)C)NC(=O)CC(F)(F)F
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C13H23F3N2O2/c1-9(2)10-7-18(4-5-20-3)8-11(10)17-12(19)6-13(14,15)16/h9-11H,4-8H2,1-3H3,(H,17,19)/t10-,11+/m1/s1
• InChIKey: OSVJTXNHKPTYCQ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-N-[(3R,4S)-4-isopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]propanamide
• Synonyms: 3,3,3-trifluoro-N-[(3R*,4S*)-4-isopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.087507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6682314
• LogD (pH = 7.4): 0.009421962
• Log P: 1.3891329
• Molar Refractivity: 70.1172 cm^3
• Polarizability: 26.724339 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -2.7
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7