(1R,6S)-N-(4-cyano-2,5-difluorophenyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase ID: 724635
• Molecular Formular: C16H18F2N4O
• Molecular Mass: 320.3371264
• Monoisotopic Mass: 320.14486766
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1cc(c(C#N)cc1F)F
• Canonical SMILES: N#Cc1cc(F)c(cc1F)NC(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C16H18F2N4O/c1-21-11-2-3-12(21)9-22(5-4-11)16(23)20-15-7-13(17)10(8-19)6-14(15)18/h6-7,11-12H,2-5,9H2,1H3,(H,20,23)/t11-,12+/m0/s1
• InChIKey: FGZWIOOEIIMUOU-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-N-(4-cyano-2,5-difluorophenyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC Traditional name: (1R,6S)-N-(4-cyano-2,5-difluorophenyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• Synonyms: (1R*,6S*)-N-(4-cyano-2,5-difluorophenyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.13986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1972771
• LogD (pH = 7.4): 0.47312075
• Log P: 1.8986738
• Molar Refractivity: 83.3424 cm^3
• Polarizability: 30.564764 Å^3
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.1
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 1