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

• ChemBase ID: 667739
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCc3ncccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CCc1ccccn1
• InChI: InChI=1S/C21H28N4O2/c1-15-20(16(2)27-23-15)14-24-11-17-6-8-19(13-24)25(12-17)21(26)9-7-18-5-3-4-10-22-18/h3-5,10,17,19H,6-9,11-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: QRYKFMVWYMTBNJ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2021801
• LogD (pH = 7.4): 0.5888039
• Log P: 1.1893716
• Molar Refractivity: 104.6688 cm^3
• Polarizability: 40.065514 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