2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 777364
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: N1(C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C16H24N4O/c1-19-7-13(6-17-19)18-16(21)10-20-8-14-11-2-3-12(5-4-11)15(14)9-20/h6-7,11-12,14-15H,2-5,8-10H2,1H3,(H,18,21)/t11-,12+,14-,15+
• InChIKey: MVWPPECESFSLKY-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.438179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5410697
• LogD (pH = 7.4): 0.22857407
• Log P: 1.2017815
• Molar Refractivity: 94.4324 cm^3
• Polarizability: 31.537085 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3