(1R,6S)-3-(1-benzyl-1H-pyrazole-4-carbonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 660059
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-21-17-7-8-18(21)14-22(10-9-17)19(24)16-11-20-23(13-16)12-15-5-3-2-4-6-15/h2-6,11,13,17-18H,7-10,12,14H2,1H3/t17-,18+/m0/s1
• InChIKey: RHHNCMFLJHKNHR-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-3-(1-benzyl-1H-pyrazole-4-carbonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1R,6S)-3-(1-benzylpyrazole-4-carbonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1R*,6S*)-3-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.11243
• LogD (pH = 7.4): 0.61416936
• Log P: 1.8559823
• Molar Refractivity: 106.2427 cm^3
• Polarizability: 36.12914 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: 3
• H Donor: 0
• Log P: 1.13
• LOG S: -2.53
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3