(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one; perchloric acid

• ChemBase ID: 216517
• Molecular Formular: C15H25ClN2O5
• Molecular Mass: 348.8224
• Monoisotopic Mass: 348.14519959
• SMILES: N12C[C@H]3[C@H]4N(C[C@@H]([C@H]1CCCC2=O)C3)CCCC4.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.O=C1CCC[C@H]2N1C[C@@H]1C[C@H]2CN2[C@H]1CCCC2
• InChI: InChI=1S/C15H24N2O.ClHO4/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11;2-1(3,4)5/h11-14H,1-10H2;(H,2,3,4,5)/t11?,12?,13-,14+;/m0./s1
• InChIKey: DVZQTPMQQXAHSQ-DLULOPMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^2,^7.0^1^0,^1^5]heptadecan-6-one; perchloric acid
• IUPAC Traditional name: lupanine; perchloric acid

Database IDs

• PubChem SID: 164272427
• PubChem CID: 52994233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3544354
• LogD (pH = 7.4): -1.2478291
• Log P: 1.0759273
• Molar Refractivity: 71.4485 cm^3
• Polarizability: 28.175423 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HClO4
• Description: Isomers (2:1)
• Classification: Genuine Natural Compounds