(1S,5S)-3-(2-methylpropyl)-1,5-dipropyl-3,7-diazabicyclo[3.3.1]nonan-9-ol; (2E)-but-2-enedioic acid

• ChemBase ID: 225249
• Molecular Formular: C21H38N2O5
• Molecular Mass: 398.53682
• Monoisotopic Mass: 398.27807233
• SMILES: [C@]12(C([C@](CN(C1)CC(C)C)(CNC2)CCC)O)CCC.C(=O)(/C=C/C(=O)O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.CCC[C@]12CNC[C@](C2O)(CN(C1)CC(C)C)CCC
• InChI: InChI=1S/C17H34N2O.C4H4O4/c1-5-7-16-10-18-11-17(8-6-2,15(16)20)13-19(12-16)9-14(3)4;5-3(6)1-2-4(7)8/h14-15,18,20H,5-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17-;/m0./s1
• InChIKey: GICYVDSSUPYLBO-PDMJLPKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5S)-3-(2-methylpropyl)-1,5-dipropyl-3,7-diazabicyclo[3.3.1]nonan-9-ol; (2E)-but-2-enedioic acid
• IUPAC Traditional name: (1S,5S)-3-(2-methylpropyl)-1,5-dipropyl-3,7-diazabicyclo[3.3.1]nonan-9-ol; fumaric acid

Database IDs

• PubChem SID: 164281159
• PubChem CID: 56723786

CALCULATED PROPERTIES

• Acid pKa: 14.154124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9556253
• LogD (pH = 7.4): -0.6412456
• Log P: 2.7568905
• Molar Refractivity: 85.0994 cm^3
• Polarizability: 34.273376 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Fumarate
• Classification: Derivatives & analogs of Natural Compounds