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

• ChemBase ID: 225534
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)NCCCOC)cccc2)C(CC)C
• Canonical SMILES: COCCCNC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)C(CC)C
• InChI: InChI=1S/C23H34N2O3/c1-4-17(2)25-22(27)19-12-7-6-11-18(19)20(21(26)24-15-10-16-28-3)23(25)13-8-5-9-14-23/h6-7,11-12,17,20H,4-5,8-10,13-16H2,1-3H3,(H,24,26)
• InChIKey: LRCZQWFTWFLRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281444
• PubChem CID: 56763722

CALCULATED PROPERTIES

• Acid pKa: 15.670908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1384304
• LogD (pH = 7.4): 3.1384408
• Log P: 3.138441
• Molar Refractivity: 111.5483 cm^3
• Polarizability: 43.063274 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