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

• ChemBase ID: 434256
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)CN2[C@H]3CN(C[C@@H](C2)CC3)Cc2ncccc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H32N4O2/c1-16-9-25(10-17(2)27-16)21(26)15-24-12-18-6-7-20(24)14-23(11-18)13-19-5-3-4-8-22-19/h3-5,8,16-18,20H,6-7,9-15H2,1-2H3/t16-,17+,18-,20+/m0/s1
• InChIKey: YZZLHXNEZZHARH-HLNWXESRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5331633
• LogD (pH = 7.4): 0.2443045
• Log P: 0.9286902
• Molar Refractivity: 105.4054 cm^3
• Polarizability: 41.659233 Å^3
• Polar Surface Area: 48.91 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: 1.35
• LOG S: -1.77
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4