N-butyl-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 224461
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCCC)CCCCC2)CCOC
• Canonical SMILES: CCCCNC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)CCOC
• InChI: InChI=1S/C22H32N2O3/c1-3-4-14-23-20(25)19-17-10-6-7-11-18(17)21(26)24(15-16-27-2)22(19)12-8-5-9-13-22/h6-7,10-11,19H,3-5,8-9,12-16H2,1-2H3,(H,23,25)
• InChIKey: AXEZAHMJOLQVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC Traditional name: N-butyl-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

Database IDs

• PubChem SID: 164280371
• PubChem CID: 51052396

CALCULATED PROPERTIES

• Acid pKa: 15.637292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.106472
• LogD (pH = 7.4): 3.1064749
• Log P: 3.1064749
• Molar Refractivity: 106.8651 cm^3
• Polarizability: 41.222607 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds