5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase ID: 474993
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C15H21N3O3/c1-14(2)4-9-5-15(3,6-14)7-18(9)12(19)10-11(13(20)21)17-8-16-10/h8-9H,4-7H2,1-3H3,(H,16,17)(H,20,21)/t9-,15-/m1/s1
• InChIKey: JCVMPVXWLKWSMX-RFAUZJTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-imidazole-4-carboxylic acid
• Synonyms: 5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3261921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38712704
• LogD (pH = 7.4): -1.7852247
• Log P: 0.926068
• Molar Refractivity: 77.2213 cm^3
• Polarizability: 29.343811 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.03
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2