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

• ChemBase ID: 580262
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(C(=O)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: COC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C15H21N3O2/c1-20-15(19)18-9-12-5-6-14(18)11-17(8-12)10-13-4-2-3-7-16-13/h2-4,7,12,14H,5-6,8-11H2,1H3/t12-,14+/m0/s1
• InChIKey: MOKYQUQTVZWGNI-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6694632
• LogD (pH = 7.4): 0.82541484
• Log P: 1.0418333
• Molar Refractivity: 75.6879 cm^3
• Polarizability: 29.815586 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: 0.52
• LOG S: 0.56
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3