1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 864457
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)Cc2cnccc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O2/c23-19(10-15-2-1-7-20-11-15)22-13-16-3-4-18(22)14-21(12-16)17-5-8-24-9-6-17/h1-2,7,11,16-18H,3-6,8-10,12-14H2/t16-,18+/m0/s1
• InChIKey: JWQFQDYLOHGKEQ-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: (1S*,5R*)-6-(3-pyridinylacetyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9879174
• LogD (pH = 7.4): -1.4928776
• Log P: 0.41212302
• Molar Refractivity: 93.1713 cm^3
• Polarizability: 36.449516 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.43
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3