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

• ChemBase ID: 225750
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCC)CCCC2)Cc1ccccc1
• Canonical SMILES: CCCNC(=O)C1c2ccccc2C(=O)N(C21CCCC2)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-2-16-25-22(27)21-19-12-6-7-13-20(19)23(28)26(24(21)14-8-9-15-24)17-18-10-4-3-5-11-18/h3-7,10-13,21H,2,8-9,14-17H2,1H3,(H,25,27)
• InChIKey: YTOLWCANJPGXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281660
• PubChem CID: 71753524

CALCULATED PROPERTIES

• Acid pKa: 15.605763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9887843
• LogD (pH = 7.4): 3.9887862
• Log P: 3.9887862
• Molar Refractivity: 111.2322 cm^3
• Polarizability: 42.76039 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds