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

• ChemBase ID: 508356
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cc2c(occ2)cc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C24H28N2O2/c1-27-23-7-3-18(4-8-23)13-25-14-20-2-6-22(17-25)26(16-20)15-19-5-9-24-21(12-19)10-11-28-24/h3-5,7-12,20,22H,2,6,13-17H2,1H3/t20-,22+/m0/s1
• InChIKey: GUHLHTGGOVXCDW-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9967946
• LogD (pH = 7.4): 3.0517485
• Log P: 4.0577736
• Molar Refractivity: 112.3891 cm^3
• Polarizability: 45.03933 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.94
• LOG S: -4.3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 5