(1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 741316
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1nc([nH]c1)CC1CCCC1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H28N4O/c1-21-16-7-6-14(18(21)23)10-22(12-16)11-15-9-19-17(20-15)8-13-4-2-3-5-13/h9,13-14,16H,2-8,10-12H2,1H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: NNHPILXINOBDIU-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75161386
• LogD (pH = 7.4): 1.1710879
• Log P: 1.615914
• Molar Refractivity: 90.195 cm^3
• Polarizability: 35.233604 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.37
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4