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

• ChemBase ID: 474448
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CC3CCCCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CC1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c25-19(10-15-4-2-1-3-5-15)24-13-16-6-7-17(24)14-23(12-16)20(26)18-11-21-8-9-22-18/h8-9,11,15-17H,1-7,10,12-14H2/t16-,17+/m0/s1
• InChIKey: YTWYMXRVEUKNFI-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1679453
• LogD (pH = 7.4): 1.1679474
• Log P: 1.1679475
• Molar Refractivity: 98.164 cm^3
• Polarizability: 38.03824 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -3.14
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3