2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 476994
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-17-12-21(27-23-17)13-22(26)25-15-19-9-10-20(25)16-24(14-19)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,12,19-20H,5,8-11,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: VBTMLCFVXBKXFP-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-methyl-1,2-oxazol-5-yl)-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-[(3-methylisoxazol-5-yl)acetyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7169634
• LogD (pH = 7.4): 0.81339943
• Log P: 2.542229
• Molar Refractivity: 106.7323 cm^3
• Polarizability: 40.9633 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.41
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6