(1S)-N-(2-methoxyethyl)-2'-(2-methylpropyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase ID: 225068
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCOC)CCCC2)CC(C)C
• Canonical SMILES: COCCNC(=O)C1c2ccccc2C(=O)N(C21CCCC2)CC(C)C
• InChI: InChI=1S/C21H30N2O3/c1-15(2)14-23-20(25)17-9-5-4-8-16(17)18(19(24)22-12-13-26-3)21(23)10-6-7-11-21/h4-5,8-9,15,18H,6-7,10-14H2,1-3H3,(H,22,24)
• InChIKey: LEVLUMUXTDMRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280978
• PubChem CID: 56723654

CALCULATED PROPERTIES

• Acid pKa: 15.508989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.582297
• LogD (pH = 7.4): 2.5823102
• Log P: 2.5823104
• Molar Refractivity: 102.1347 cm^3
• Polarizability: 39.38247 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds