(1S,3R)-3-amino-N-(4-chloro-3-fluorophenyl)cyclopentane-1-carboxamide

• ChemBase ID: 838614
• Molecular Formular: C12H14ClFN2O
• Molecular Mass: 256.7037632
• Monoisotopic Mass: 256.07786898
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)F)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C12H14ClFN2O/c13-10-4-3-9(6-11(10)14)16-12(17)7-1-2-8(15)5-7/h3-4,6-8H,1-2,5,15H2,(H,16,17)/t7-,8+/m0/s1
• InChIKey: VGRZWPUMMWWQEC-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(4-chloro-3-fluorophenyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(4-chloro-3-fluorophenyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(4-chloro-3-fluorophenyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.547686
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8914744
• LogD (pH = 7.4): -0.48718894
• Log P: 2.1330361
• Molar Refractivity: 65.8704 cm^3
• Polarizability: 24.977459 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.49
• LOG S: -3.2
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2