4,4,4-trifluoro-N-[(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidin-3-yl]butanamide

• ChemBase ID: 635958
• Molecular Formular: C16H21F3N2O2
• Molecular Mass: 330.3453496
• Monoisotopic Mass: 330.15551258
• SMILES: [C@H]1([C@@H](NC(=O)CCC(F)(F)F)CN(C1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1NC(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C16H21F3N2O2/c1-21-9-13(11-4-3-5-12(8-11)23-2)14(10-21)20-15(22)6-7-16(17,18)19/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,20,22)/t13-,14+/m1/s1
• InChIKey: JHADYVIPWSESRL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-[(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidin-3-yl]butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-[(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidin-3-yl]butanamide
• Synonyms: 4,4,4-trifluoro-N-[(3R*,4S*)-4-(3-methoxyphenyl)-1-methyl-3-pyrrolidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.987345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37712255
• LogD (pH = 7.4): 1.3645207
• Log P: 1.9509565
• Molar Refractivity: 80.9341 cm^3
• Polarizability: 30.688103 Å^3
• Polar Surface Area: 41.57 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: 2.25
• LOG S: -3.53
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6