(1R)-2'-(furan-2-ylmethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

• ChemBase ID: 124534
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)O)CCCC2)Cc1occc1
• Canonical SMILES: O=C1c2ccccc2C(C2(N1Cc1ccco1)CCCC2)C(=O)O
• InChI: InChI=1S/C19H19NO4/c21-17-15-8-2-1-7-14(15)16(18(22)23)19(9-3-4-10-19)20(17)12-13-6-5-11-24-13/h1-2,5-8,11,16H,3-4,9-10,12H2,(H,22,23)
• InChIKey: POZIYBSVYVDVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2'-(furan-2-ylmethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid
• IUPAC Traditional name: (1R)-2'-(furan-2-ylmethyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid
• Synonyms: 2'-(furan-2-ylmethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

Database IDs

• PubChem SID: 162218887
• PubChem CID: 51049324

CALCULATED PROPERTIES

• Acid pKa: 4.3238287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5506686
• LogD (pH = 7.4): -0.19256744
• Log P: 2.752969
• Molar Refractivity: 87.6316 cm^3
• Polarizability: 33.42707 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true