(2E)-but-2-enedioic acid; 1,5-dimethyl-3-(2-methylpropyl)-3,7-diazabicyclo[3.3.1]nonane

• ChemBase ID: 120728
• Molecular Formular: C17H30N2O4
• Molecular Mass: 326.4311
• Monoisotopic Mass: 326.22055745
• SMILES: N1(CC2(CC(C1)(CNC2)C)C)CC(C)C.C(=O)(/C=C/C(=O)O)O
• Canonical SMILES: CC(CN1CC2(C)CNCC(C1)(C2)C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C13H26N2.C4H4O4/c1-11(2)5-15-9-12(3)6-13(4,10-15)8-14-7-12;5-3(6)1-2-4(7)8/h11,14H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: IPJYCAPMDVXTFA-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; 1,5-dimethyl-3-(2-methylpropyl)-3,7-diazabicyclo[3.3.1]nonane
• IUPAC Traditional name: 1,5-dimethyl-3-(2-methylpropyl)-3,7-diazabicyclo[3.3.1]nonane; fumaric acid
• Synonyms: (1R,5S)-3-isobutyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane fumarate

Database IDs

• PubChem SID: 162215081
• PubChem CID: 56763475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9909763
• LogD (pH = 7.4): -1.900714
• Log P: 2.0535195
• Molar Refractivity: 65.3339 cm^3
• Polarizability: 26.303617 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Fumarate