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

• ChemBase ID: 658490
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1c(noc1CCCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C)c1cnccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-23-11-14-7-8-16(13-23)24(12-14)18(25)6-2-5-17-21-19(22-26-17)15-4-3-9-20-10-15/h3-4,9-10,14,16H,2,5-8,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: DDJFOKXSDLRWQB-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• Synonyms: (1S*,5R*)-3-methyl-6-{4-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5159781
• LogD (pH = 7.4): 0.26722655
• Log P: 1.4128984
• Molar Refractivity: 109.3504 cm^3
• Polarizability: 38.20406 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.94
• LOG S: -3.45
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5