N-[(3R,4S)-1-(2-ethoxyethyl)-4-phenylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide

• ChemBase ID: 605217
• Molecular Formular: C18H25F3N2O2
• Molecular Mass: 358.3985096
• Monoisotopic Mass: 358.18681271
• SMILES: [C@H]1([C@H](CN(C1)CCOCC)c1ccccc1)NC(=O)CCC(F)(F)F
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-2-25-11-10-23-12-15(14-6-4-3-5-7-14)16(13-23)22-17(24)8-9-18(19,20)21/h3-7,15-16H,2,8-13H2,1H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: NYIXYOHBBIDKEL-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-ethoxyethyl)-4-phenylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-ethoxyethyl)-4-phenylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
• Synonyms: N-[(3R*,4S*)-1-(2-ethoxyethyl)-4-phenyl-3-pyrrolidinyl]-4,4,4-trifluorobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.24881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21414979
• LogD (pH = 7.4): 1.559749
• Log P: 2.4184601
• Molar Refractivity: 90.263 cm^3
• Polarizability: 34.3444 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.04
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9