(1R,5S)-6-[(2-butoxy-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 596142
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCC)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C19H30N2O2/c1-3-4-10-23-19-16(6-5-7-18(19)22-2)14-21-13-15-8-9-17(21)12-20-11-15/h5-7,15,17,20H,3-4,8-14H2,1-2H3/t15-,17+/m1/s1
• InChIKey: NRQXHVQTDBNNLZ-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-[(2-butoxy-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5S)-6-[(2-butoxy-3-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5S*)-6-(2-butoxy-3-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2311647
• LogD (pH = 7.4): 0.25521502
• Log P: 2.957357
• Molar Refractivity: 93.9775 cm^3
• Polarizability: 37.22371 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -3.45
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 7