(1S,5R)-6-benzyl-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 723755
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCn1c(ncc1)C)Cc1ccccc1
• Canonical SMILES: Cc1nccn1CCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C21H30N4/c1-18-22-10-13-24(18)12-5-11-23-14-20-8-9-21(17-23)25(16-20)15-19-6-3-2-4-7-19/h2-4,6-7,10,13,20-21H,5,8-9,11-12,14-17H2,1H3/t20-,21+/m0/s1
• InChIKey: BWPHHHDJNMSEST-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-benzyl-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9928808
• LogD (pH = 7.4): -0.21148513
• Log P: 2.4217997
• Molar Refractivity: 103.7188 cm^3
• Polarizability: 40.302933 Å^3
• Polar Surface Area: 24.3 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: 2.27
• LOG S: -2.6
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6