(1S,3R)-3-amino-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide

• ChemBase ID: 616729
• Molecular Formular: C15H19F3N2O
• Molecular Mass: 300.3193696
• Monoisotopic Mass: 300.1449479
• SMILES: C(c1c(CN(C(=O)[C@@H]2C[C@H](N)CC2)C)cccc1)(F)(F)F
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H19F3N2O/c1-20(14(21)10-6-7-12(19)8-10)9-11-4-2-3-5-13(11)15(16,17)18/h2-5,10,12H,6-9,19H2,1H3/t10-,12+/m0/s1
• InChIKey: ZBNUEVXGENDSNK-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-methyl-N-[2-(trifluoromethyl)benzyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82979226
• LogD (pH = 7.4): -0.42551494
• Log P: 2.1947186
• Molar Refractivity: 74.7738 cm^3
• Polarizability: 28.11348 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.4
• LOG S: -2.59
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4