(1S,5R)-6-(cyclobutylmethyl)-3-[(4-ethoxy-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 683174
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(cc1)OCC)OC)CC1CCC1
• Canonical SMILES: CCOc1ccc(cc1OC)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H34N2O2/c1-3-26-21-10-8-18(11-22(21)25-2)12-23-13-19-7-9-20(16-23)24(15-19)14-17-5-4-6-17/h8,10-11,17,19-20H,3-7,9,12-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: SYNWXOCMBCDEMI-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0017238272
• LogD (pH = 7.4): 2.0822392
• Log P: 3.5984597
• Molar Refractivity: 106.6902 cm^3
• Polarizability: 42.0229 Å^3
• Polar Surface Area: 24.94 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: 3.82
• LOG S: -4.07
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7