4-(1H-pyrazol-4-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase ID: 482472
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H27N5O/c26-20(6-3-4-16-10-22-23-11-16)25-13-17-7-8-19(25)15-24(12-17)14-18-5-1-2-9-21-18/h1-2,5,9-11,17,19H,3-4,6-8,12-15H2,(H,22,23)/t17-,19+/m0/s1
• InChIKey: YPFKZUVRKLHQGE-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• Synonyms: (1S*,5R*)-6-[4-(1H-pyrazol-4-yl)butanoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Polarizability: 39.20361 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.3182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40393767
• LogD (pH = 7.4): 1.1696318
• Log P: 1.4502033
• Molar Refractivity: 101.6756 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -1.45