(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 708482
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccc(c1)OC
• InChI: InChI=1S/C22H29N3O2/c1-26-21-7-4-17(5-8-21)12-24-13-18-3-6-20(16-24)25(14-18)15-19-11-22(27-2)9-10-23-19/h4-5,7-11,18,20H,3,6,12-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: CPWFGSMTLDHGRG-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(4-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4218791
• LogD (pH = 7.4): 1.7053721
• Log P: 2.6047783
• Molar Refractivity: 107.3321 cm^3
• Polarizability: 42.230328 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.81
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6