4-[(5S,6R,9R,13R)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

• ChemBase ID: 118937
• Molecular Formular: C15H26N2O2
• Molecular Mass: 266.37914
• Monoisotopic Mass: 266.19942808
• SMILES: [C@@H]12[C@@H]3[C@H](NC[C@H]2CCCN1CCC3)CCCC(=O)O
• Canonical SMILES: OC(=O)CCC[C@H]1NC[C@@H]2[C@@H]3[C@H]1CCCN3CCC2
• InChI: InChI=1S/C15H26N2O2/c18-14(19)7-1-6-13-12-5-3-9-17-8-2-4-11(10-16-13)15(12)17/h11-13,15-16H,1-10H2,(H,18,19)/t11-,12+,13-,15-/m1/s1
• InChIKey: AZXHMEMRJYOODA-QVHKTLOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5S,6R,9R,13R)-1,7-diazatricyclo[7.3.1.0^5,^1^3]tridecan-6-yl]butanoic acid
• IUPAC Traditional name: 4-[(5S,6R,9R,13R)-1,7-diazatricyclo[7.3.1.0^5,^1^3]tridecan-6-yl]butanoic acid
• Synonyms: 4-((1R,3aR,3a1R,10aS)-dodecahydropyrido[3,2,1-ij][1,6]naphthyridin-1-yl)butanoic acid

Database IDs

• PubChem SID: 162107206
• PubChem CID: 11869522

CALCULATED PROPERTIES

• Acid pKa: 4.3735075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2093062
• LogD (pH = 7.4): -1.5648053
• Log P: -1.2521516
• Molar Refractivity: 74.5263 cm^3
• Polarizability: 29.734442 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true