N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase ID: 394634
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)CC(=O)Nc1nn(cc1)C
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Nc1ccn(n1)C
• InChI: InChI=1S/C19H26N6O/c1-23-9-7-18(22-23)21-19(26)14-25-11-15-5-6-17(25)13-24(10-15)12-16-4-2-3-8-20-16/h2-4,7-9,15,17H,5-6,10-14H2,1H3,(H,21,22,26)/t15-,17+/m0/s1
• InChIKey: HOUCZBZNVQBEMQ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC Traditional name: N-(1-methylpyrazol-3-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• Synonyms: N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.393325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1154512
• LogD (pH = 7.4): 0.6110025
• Log P: 1.1302506
• Molar Refractivity: 113.3719 cm^3
• Polarizability: 38.801483 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -1.01
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5