4-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 369101
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c4c(non4)ccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2)C1CCC1
• InChI: InChI=1S/C19H24N4O2/c24-19(14-3-1-4-14)23-10-13-7-8-16(12-23)22(9-13)11-15-5-2-6-17-18(15)21-25-20-17/h2,5-6,13-14,16H,1,3-4,7-12H2/t13-,16-/m1/s1
• InChIKey: VFRXBXIYZZCTJB-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48059538
• LogD (pH = 7.4): 1.2933339
• Log P: 2.1331303
• Molar Refractivity: 94.8204 cm^3
• Polarizability: 37.456013 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.31
• LOG S: -3.65
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3