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

• ChemBase ID: 790119
• Molecular Formular: C15H19F3N2O
• Molecular Mass: 300.3193696
• Monoisotopic Mass: 300.1449479
• SMILES: C(c1cc(CCNC(=O)[C@@H]2C[C@H](N)CC2)ccc1)(F)(F)F
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O/c16-15(17,18)12-3-1-2-10(8-12)6-7-20-14(21)11-4-5-13(19)9-11/h1-3,8,11,13H,4-7,9,19H2,(H,20,21)/t11-,13+/m0/s1
• InChIKey: IAQADMNBADXWAV-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.136315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.76480687
• LogD (pH = 7.4): -0.36052462
• Log P: 2.2597039
• Molar Refractivity: 74.6321 cm^3
• Polarizability: 28.115387 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.5
• LOG S: -2.67
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4