2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 474665
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(CC(=O)N3CCOCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H30N4O3/c1-14-18(15(2)26-20-14)12-21-9-16-3-4-17(11-21)23(10-16)13-19(24)22-5-7-25-8-6-22/h16-17H,3-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: WPQFULYUSLIEKG-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(morpholin-4-yl)ethanone
• Synonyms: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[2-(4-morpholinyl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.955208
• LogD (pH = 7.4): -1.1847205
• Log P: -0.07278242
• Molar Refractivity: 100.4301 cm^3
• Polarizability: 38.40923 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.64
• LOG S: -2.39
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 4