(1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 729049
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H31N3O2/c1-27-17-20-11-18(7-9-23(20)28-2)13-26-14-19-6-8-22(26)16-25(12-19)15-21-5-3-4-10-24-21/h3-5,7,9-11,19,22H,6,8,12-17H2,1-2H3/t19-,22+/m0/s1
• InChIKey: XLIYWSHZSRTJLR-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[4-methoxy-3-(methoxymethyl)benzyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.11275466
• LogD (pH = 7.4): 1.8714069
• Log P: 2.6382263
• Molar Refractivity: 112.436 cm^3
• Polarizability: 44.086914 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.73
• LOG S: -1.15
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7