(1S,5R)-3-[(2-propoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 615829
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(OCCC)cccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCCOc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C23H29N3O2/c1-2-13-28-22-9-4-3-7-18(22)14-25-15-19-10-11-21(17-25)26(23(19)27)16-20-8-5-6-12-24-20/h3-9,12,19,21H,2,10-11,13-17H2,1H3/t19-,21+/m0/s1
• InChIKey: PONFSZCNZGEFNB-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(2-propoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[(2-propoxyphenyl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-propoxybenzyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96306765
• LogD (pH = 7.4): 2.6178558
• Log P: 2.982244
• Molar Refractivity: 109.8147 cm^3
• Polarizability: 43.07451 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -3.02
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7