ethyl 4-[(6S)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate trihydrochloride

• ChemBase ID: 202914
• Molecular Formular: C17H33Cl3N2O2
• Molecular Mass: 403.81512
• Monoisotopic Mass: 402.16076135
• SMILES: C12C3[C@@H](NCC2CCCN1CCC3)CCCC(=O)OCC.Cl.Cl.Cl
• Canonical SMILES: CCOC(=O)CCC[C@@H]1NCC2C3C1CCCN3CCC2.Cl.Cl.Cl
• InChI: InChI=1S/C17H30N2O2.3ClH/c1-2-21-16(20)9-3-8-15-14-7-5-11-19-10-4-6-13(12-18-15)17(14)19;;;/h13-15,17-18H,2-12H2,1H3;3*1H/t13?,14?,15-,17?;;;/m0.../s1
• InChIKey: GQOSEONMSAUSRP-BMBWQBBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(6S)-1,7-diazatricyclo[7.3.1.0^5,^1^3]tridecan-6-yl]butanoate trihydrochloride
• IUPAC Traditional name: ethyl 4-[(6S)-1,7-diazatricyclo[7.3.1.0^5,^1^3]tridecan-6-yl]butanoate trihydrochloride

Database IDs

• PubChem SID: 164258824
• PubChem CID: 44667087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4477592
• LogD (pH = 7.4): -1.6092869
• Log P: 1.7453413
• Molar Refractivity: 84.044 cm^3
• Polarizability: 33.671043 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 HCl
• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds