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

• ChemBase ID: 447577
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2cnc(cc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C22H27N3O2/c1-16-3-7-19(11-23-16)22(26)25-14-18-4-8-20(25)15-24(13-18)12-17-5-9-21(27-2)10-6-17/h3,5-7,9-11,18,20H,4,8,12-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: YVUREOJQGSTIHQ-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2651797
• LogD (pH = 7.4): 1.5096933
• Log P: 2.1689436
• Molar Refractivity: 106.3117 cm^3
• Polarizability: 40.938545 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -3.44
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4