(1S,5R)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 454995
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)C)Cc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)9-10-25-20-8-6-17(11-21(20)24-4)13-23-14-18-5-7-19(15-23)22(3)12-18/h6,8-9,11,18-19H,5,7,10,12-15H2,1-4H3/t18-,19-/m1/s1
• InChIKey: UOTMOVPQUQCNGD-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-{3-methoxy-4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5432485
• LogD (pH = 7.4): 1.3736217
• Log P: 3.3777518
• Molar Refractivity: 104.5168 cm^3
• Polarizability: 40.67528 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -3.87
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6