(1S,5S)-3-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 622525
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(Cc2cc(c(cc2)OC)COCC)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C18H28N2O2/c1-3-22-13-16-8-14(5-7-18(16)21-2)10-20-11-15-4-6-17(12-20)19-9-15/h5,7-8,15,17,19H,3-4,6,9-13H2,1-2H3/t15-,17-/m0/s1
• InChIKey: ZQIGHHFZZSHBDF-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-3-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5S)-3-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5S*)-3-[3-(ethoxymethyl)-4-methoxybenzyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8291887
• LogD (pH = 7.4): -0.49011347
• Log P: 2.0237138
• Molar Refractivity: 89.9564 cm^3
• Polarizability: 35.38812 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -2.38
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 6