(1R,5S)-6-methyl-3-(4-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 854132
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1C[C@H]2CC[C@@H](C1)N(C2=O)C
• InChI: InChI=1S/C13H18N4O2/c1-8-5-14-11(15-8)13(19)17-6-9-3-4-10(7-17)16(2)12(9)18/h5,9-10H,3-4,6-7H2,1-2H3,(H,14,15)/t9-,10+/m1/s1
• InChIKey: OBINLRKRJDAKTE-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.239917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5824483
• LogD (pH = 7.4): -0.58073014
• Log P: -0.580647
• Molar Refractivity: 69.498 cm^3
• Polarizability: 26.296356 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.74
• LOG S: -1.79
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 1