(1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 536379
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)N(c1ccccc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)N(c1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-23(19-8-3-2-4-9-19)21(26)25-14-17-10-11-20(25)16-24(13-17)15-18-7-5-6-12-22-18/h2-9,12,17,20H,10-11,13-16H2,1H3/t17-,20+/m0/s1
• InChIKey: UBDAECNBIRLQEN-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-methyl-N-phenyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-methyl-N-phenyl-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6437387
• LogD (pH = 7.4): 2.035955
• Log P: 2.194307
• Molar Refractivity: 102.312 cm^3
• Polarizability: 39.842648 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -2.54
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3