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

• ChemBase ID: 827850
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCc3c(onc3C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)CCc1c(C)noc1C
• InChI: InChI=1S/C21H26N4O3/c1-14-19(15(2)28-23-14)7-8-20(26)25-12-16-5-6-18(25)13-24(11-16)21(27)17-4-3-9-22-10-17/h3-4,9-10,16,18H,5-8,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: KOFPVJOKQRVWND-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)-1-[(1S,5R)-3-(pyridine-3-carbonyl)-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-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: (1S*,5R*)-6-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-3-(pyridin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6670586
• LogD (pH = 7.4): 0.67198795
• Log P: 0.67205125
• Molar Refractivity: 105.4217 cm^3
• Polarizability: 39.57025 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.38
• LOG S: -2.31
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4