[(5-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase ID: 560361
• Molecular Formular: C22H31N3S
• Molecular Mass: 369.56664
• Monoisotopic Mass: 369.22386901
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1scc(c1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C22H31N3S/c1-23(2)11-20-10-22(26-17-20)16-25-14-19-8-9-21(25)15-24(13-19)12-18-6-4-3-5-7-18/h3-7,10,17,19,21H,8-9,11-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: NPHVVKBNCXHOCM-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC Traditional name: [(5-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• Synonyms: 1-(5-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5284243
• LogD (pH = 7.4): 1.3158729
• Log P: 3.9105995
• Molar Refractivity: 112.5174 cm^3
• Polarizability: 43.821888 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -3.46
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 6