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

• ChemBase ID: 120727
• Molecular Formular: C18H32N2O4
• Molecular Mass: 340.45768
• Monoisotopic Mass: 340.23620751
• SMILES: C12(CC(CN(C1)CCC(C)C)(CNC2)C)C.C(=O)(/C=C/C(=O)O)O
• Canonical SMILES: CC(CCN1CC2(C)CNCC(C1)(C2)C)C.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C14H28N2.C4H4O4/c1-12(2)5-6-16-10-13(3)7-14(4,11-16)9-15-8-13;5-3(6)1-2-4(7)8/h12,15H,5-11H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: CBJFVEYNWKWTDZ-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215080
• PubChem CID: 56763473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6121213
• LogD (pH = 7.4): -1.5127028
• Log P: 2.4201343
• Molar Refractivity: 70.0119 cm^3
• Polarizability: 28.150137 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Fumarate

DETAILS

InterBioScreen - BB_SC-10014

Diastereomers