N-[(1S,2R)-2-aminocyclobutyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide

• ChemBase ID: 705522
• Molecular Formular: C12H13ClF3N3O2
• Molecular Mass: 323.6987296
• Monoisotopic Mass: 323.06483901
• SMILES: c1(cn(c(=O)c(c1)Cl)CC(=O)N[C@@H]1[C@@H](CC1)N)C(F)(F)F
• Canonical SMILES: O=C(Cn1cc(cc(c1=O)Cl)C(F)(F)F)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C12H13ClF3N3O2/c13-7-3-6(12(14,15)16)4-19(11(7)21)5-10(20)18-9-2-1-8(9)17/h3-4,8-9H,1-2,5,17H2,(H,18,20)/t8-,9+/m1/s1
• InChIKey: AHISPUHLRXZXGK-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-2-[3-chloro-2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.004938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8223906
• LogD (pH = 7.4): -1.6830773
• Log P: 0.13217653
• Molar Refractivity: 70.5825 cm^3
• Polarizability: 26.265 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.2
• LOG S: -3.04
• Polar Surface Area: 77.12 Å^2
• Rotatable Bonds: 3