N,N-dimethyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline

• ChemBase ID: 329280
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H28N4O/c1-24(2)20-9-6-19(7-10-20)22(27)26-15-18-5-8-21(26)16-25(14-18)13-17-4-3-11-23-12-17/h3-4,6-7,9-12,18,21H,5,8,13-16H2,1-2H3/t18-,21+/m0/s1
• InChIKey: GMTUKVUKMSMKHE-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• IUPAC Traditional name: N,N-dimethyl-4-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• Synonyms: N,N-dimethyl-4-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18568942
• LogD (pH = 7.4): 1.5837367
• Log P: 2.3032885
• Molar Refractivity: 109.6856 cm^3
• Polarizability: 41.48007 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -1.88
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4