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

• ChemBase ID: 353630
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)Cc3nonc3C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)Cc1nonc1C
• InChI: InChI=1S/C18H21N5O3/c1-12-16(21-26-20-12)7-17(24)23-10-13-4-5-15(23)11-22(9-13)18(25)14-3-2-6-19-8-14/h2-3,6,8,13,15H,4-5,7,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: YOZVJLVAGQWUNI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-(pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.366867
• LogD (pH = 7.4): -0.36199114
• Log P: -0.36192852
• Molar Refractivity: 94.2276 cm^3
• Polarizability: 35.147717 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.93
• LOG S: -2.31
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3