3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase ID: 315753
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)CCc2c(onc2C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O2/c1-15-20(16(2)27-23-15)7-8-21(26)25-13-18-5-6-19(25)14-24(12-18)11-17-4-3-9-22-10-17/h3-4,9-10,18-19H,5-8,11-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: VJZDRCVAUGTLDG-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2542578
• LogD (pH = 7.4): 0.5184698
• Log P: 1.3154556
• Molar Refractivity: 105.0926 cm^3
• Polarizability: 40.06477 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -1.8
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5