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

• ChemBase ID: 225091
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCCOC)CCCCC2)CCCC
• Canonical SMILES: CCCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NCCCOC
• InChI: InChI=1S/C23H34N2O3/c1-3-4-16-25-22(27)19-12-7-6-11-18(19)20(21(26)24-15-10-17-28-2)23(25)13-8-5-9-14-23/h6-7,11-12,20H,3-5,8-10,13-17H2,1-2H3,(H,24,26)
• InChIKey: DJAWSRMSEQXZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281001
• PubChem CID: 56723668

CALCULATED PROPERTIES

• Acid pKa: 15.671118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1664276
• LogD (pH = 7.4): 3.1664345
• Log P: 3.1664348
• Molar Refractivity: 111.7305 cm^3
• Polarizability: 43.063305 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds