5,7-dimethyl-2-(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-amine; oxalic acid

• ChemBase ID: 122811
• Molecular Formular: C15H27N3O4
• Molecular Mass: 313.39258
• Monoisotopic Mass: 313.20015636
• SMILES: C12(C(C3(CN(C(N(C1)C3)C(C)C)C2)C)N)C.C(=O)(C(=O)O)O
• Canonical SMILES: CC(C1N2CC3(CN1CC(C2)(C3N)C)C)C.OC(=O)C(=O)O
• InChI: InChI=1S/C13H25N3.C2H2O4/c1-9(2)10-15-5-12(3)6-16(10)8-13(4,7-15)11(12)14;3-1(4)2(5)6/h9-11H,5-8,14H2,1-4H3;(H,3,4)(H,5,6)
• InChIKey: XZYKVOVYVHXBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2-(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-amine; oxalic acid
• IUPAC Traditional name: 2-isopropyl-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-amine; oxalic acid
• Synonyms: (1R,2S,3S,5R,6S,7S)-2-isopropyl-5,7-dimethyl-1,3-diazaadamantan-6-amine oxalate

Database IDs

• PubChem SID: 162217164
• PubChem CID: 45371526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.683769
• LogD (pH = 7.4): -1.0763712
• Log P: 1.2947844
• Molar Refractivity: 66.4714 cm^3
• Polarizability: 27.086018 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2