1'-oxo-N-(oxolan-2-ylmethyl)-2'-phenyl-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 225815
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)NCC1OCCC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1c2ccccc2C(=O)N(C21CCCCC2)c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C26H30N2O3/c29-24(27-18-20-12-9-17-31-20)23-21-13-5-6-14-22(21)25(30)28(19-10-3-1-4-11-19)26(23)15-7-2-8-16-26/h1,3-6,10-11,13-14,20,23H,2,7-9,12,15-18H2,(H,27,29)
• InChIKey: RDNAARQPGSACQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281725
• PubChem CID: 71753585

CALCULATED PROPERTIES

• Acid pKa: 15.339097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9060988
• LogD (pH = 7.4): 3.9060988
• Log P: 3.9060988
• Molar Refractivity: 119.9803 cm^3
• Polarizability: 46.585297 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds