2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 541010
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H24N4O/c1-10-15(8-19(2)18-10)17-16(21)9-20-6-13-11-3-4-12(5-11)14(13)7-20/h8,11-14H,3-7,9H2,1-2H3,(H,17,21)/t11-,12+,13-,14+
• InChIKey: STYOBLUNZAFEPB-KPWCQOOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5860982
• LogD (pH = 7.4): 0.17861663
• Log P: 0.88858306
• Molar Refractivity: 94.4229 cm^3
• Polarizability: 31.457832 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: 2.24
• LOG S: -3.22
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3