(1R,6S)-9-methyl-N-(1-phenyl-1H-pyrazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase ID: 849695
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c1(NC(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)n(ncc1)c1ccccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C18H23N5O/c1-21-14-7-8-16(21)13-22(12-10-14)18(24)20-17-9-11-19-23(17)15-5-3-2-4-6-15/h2-6,9,11,14,16H,7-8,10,12-13H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: JVGXTIFJHDOLPF-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-9-methyl-N-(1-phenyl-1H-pyrazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC Traditional name: (1R,6S)-9-methyl-N-(2-phenylpyrazol-3-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• Synonyms: (1R*,6S*)-9-methyl-N-(1-phenyl-1H-pyrazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.925932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2094042
• LogD (pH = 7.4): 0.4320137
• Log P: 1.9322832
• Molar Refractivity: 94.803 cm^3
• Polarizability: 36.381393 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.43
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2