(5's,7's)-5',7'-bis(propan-2-yl)-1',3'-diazaspiro[cyclohexane-1,2'-tricyclo[3.3.1.13,7]decane]-6'-one hydrochloride

• ChemBase ID: 190250
• Molecular Formular: C19H33ClN2O
• Molecular Mass: 340.93112
• Monoisotopic Mass: 340.22814137
• SMILES: [C@@]12(C(=O)[C@]3(CN(C4(N(C1)C3)CCCCC4)C2)C(C)C)C(C)C.Cl
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C13CCCCC1)C(C)C)C.Cl
• InChI: InChI=1S/C19H32N2O.ClH/c1-14(2)17-10-20-12-18(15(3)4,16(17)22)13-21(11-17)19(20)8-6-5-7-9-19;/h14-15H,5-13H2,1-4H3;1H/t17-,18+
• InChIKey: GQKRZQJLFHRQHW-GNXQHMNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5's,7's)-5',7'-bis(propan-2-yl)-1',3'-diazaspiro[cyclohexane-1,2'-tricyclo[3.3.1.1^3,^7]decane]-6'-one hydrochloride
• IUPAC Traditional name: (5'S,7'R)-5',7'-diisopropyl-1',3'-diazaspiro[cyclohexane-1,2'-tricyclo[3.3.1.1^3,^7]decane]-6'-one hydrochloride

Database IDs

• PubChem SID: 164246160
• PubChem CID: 52993683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4919178
• LogD (pH = 7.4): 3.3471832
• Log P: 4.170851
• Molar Refractivity: 90.3696 cm^3
• Polarizability: 35.94365 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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