1''-benzyl-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-2''-one hydrochloride

• ChemBase ID: 186160
• Molecular Formular: C23H27ClN2O
• Molecular Mass: 382.92628
• Monoisotopic Mass: 382.18119117
• SMILES: C12(C(=O)N(c3c1cccc3)Cc1ccccc1)C1(NCC2)CCCCC1.Cl
• Canonical SMILES: O=C1N(Cc2ccccc2)c2c(C31CCNC13CCCCC1)cccc2.Cl
• InChI: InChI=1S/C23H26N2O.ClH/c26-21-23(15-16-24-22(23)13-7-2-8-14-22)19-11-5-6-12-20(19)25(21)17-18-9-3-1-4-10-18;/h1,3-6,9-12,24H,2,7-8,13-17H2;1H
• InChIKey: JDPFLHKGAJVJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1''-benzyl-1'',2''-dihydrodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-2''-one hydrochloride
• IUPAC Traditional name: 1''-benzyldispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indole]-2''-one hydrochloride

Database IDs

• PubChem SID: 164242070
• PubChem CID: 52993451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8183557
• LogD (pH = 7.4): 1.1484251
• Log P: 4.0540237
• Molar Refractivity: 103.7679 cm^3
• Polarizability: 40.740826 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds