2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.13,7]decane-2-carboxylic acid

• ChemBase ID: 122823
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: C1(N2CC3(CN1CC(C2)(C3)C)C)(C(=O)O)C
• Canonical SMILES: OC(=O)C1(C)N2CC3(CN1CC(C2)(C3)C)C
• InChI: InChI=1S/C12H20N2O2/c1-10-4-11(2)7-13(5-10)12(3,9(15)16)14(6-10)8-11/h4-8H2,1-3H3,(H,15,16)
• InChIKey: PFTYSEDXGXGBST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane-2-carboxylic acid
• IUPAC Traditional name: 2,5,7-trimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane-2-carboxylic acid
• Synonyms: (1R,3S,5r,7r)-2,5,7-trimethyl-1,3-diazaadamantane-2-carboxylic acid

Database IDs

• PubChem SID: 162217176
• PubChem CID: 28138515

CALCULATED PROPERTIES

• Acid pKa: -1.1353811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3117039
• LogD (pH = 7.4): -1.4302208
• Log P: -1.302418
• Molar Refractivity: 60.9096 cm^3
• Polarizability: 24.217825 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true