(1S,4S)-2-(2-chlorophenyl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 539738
• Molecular Formular: C17H19ClN4O
• Molecular Mass: 330.81196
• Monoisotopic Mass: 330.12473893
• SMILES: N1(C(=O)[C@H]2N(Cc3c(n(nc3)C)C)C[C@@H]1C2)c1c(Cl)cccc1
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccccc1Cl)CN2Cc1cnn(c1C)C
• InChI: InChI=1S/C17H19ClN4O/c1-11-12(8-19-20(11)2)9-21-10-13-7-16(21)17(23)22(13)15-6-4-3-5-14(15)18/h3-6,8,13,16H,7,9-10H2,1-2H3/t13-,16-/m0/s1
• InChIKey: YPCXNDBKVAHNRI-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2-chlorophenyl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2-chlorophenyl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2-chlorophenyl)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.361233
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6374028
• LogD (pH = 7.4): 1.9063184
• Log P: 1.9110931
• Molar Refractivity: 101.2793 cm^3
• Polarizability: 34.45628 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.17
• LOG S: -2.34
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3