3-{2,5,7-trimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^{3,7}]decan-2-yl}propanoic acid

• ChemBase ID: 14414
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: C1(N2CC3(CN1CC(C2)(C3=O)C)C)(CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC1(C)N2CC3(CN1CC(C2)(C3=O)C)C
• InChI: InChI=1S/C14H22N2O3/c1-12-6-15-8-13(2,11(12)19)9-16(7-12)14(15,3)5-4-10(17)18/h4-9H2,1-3H3,(H,17,18)
• InChIKey: UJWFYGNCEKEHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5,7-trimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^{3,7}]decan-2-yl}propanoic acid
• IUPAC Traditional name: 3-{2,5,7-trimethyl-6-oxo-1,3-diazatricyclo[3.3.1.1^{3,7}]decan-2-yl}propanoic acid
• Synonyms: 3-(2,5,7-Trimethyl-6-oxo-1,3-diaza-tricyclo[3.3.1.13,7]dec-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD06411471
• PubChem SID: 160977721
• PubChem CID: 750268

CALCULATED PROPERTIES

• Acid pKa: 2.6434326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2125193
• LogD (pH = 7.4): -1.7318896
• Log P: -1.2378086
• Molar Refractivity: 71.0692 cm^3
• Polarizability: 27.991154 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false