2-cyclohexyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 572197
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: N1(C(=O)CC2CCCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CC1CCCCC1
• InChI: InChI=1S/C21H31N3O/c25-21(11-17-5-2-1-3-6-17)24-15-19-8-9-20(24)16-23(14-19)13-18-7-4-10-22-12-18/h4,7,10,12,17,19-20H,1-3,5-6,8-9,11,13-16H2/t19-,20+/m0/s1
• InChIKey: BAFLNRQPPPWUJL-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclohexyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-(cyclohexylacetyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25381446
• LogD (pH = 7.4): 2.0072184
• Log P: 2.643174
• Molar Refractivity: 100.3638 cm^3
• Polarizability: 39.44531 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -2.96
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4