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

• ChemBase ID: 225822
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCC1OCCC1)CCCC2)Cc1ccccc1
• Canonical SMILES: O=C(C1c2ccccc2C(=O)N(C21CCCC2)Cc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C26H30N2O3/c29-24(27-17-20-11-8-16-31-20)23-21-12-4-5-13-22(21)25(30)28(26(23)14-6-7-15-26)18-19-9-2-1-3-10-19/h1-5,9-10,12-13,20,23H,6-8,11,14-18H2,(H,27,29)
• InChIKey: YZURMWSWMUIOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281732
• PubChem CID: 71753591

CALCULATED PROPERTIES

• Acid pKa: 15.418086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.528043
• LogD (pH = 7.4): 3.528045
• Log P: 3.528045
• Molar Refractivity: 120.2143 cm^3
• Polarizability: 46.401527 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds