(3R)-2-oxo-1,1',2,3',5',6',7',7'a-octahydrospiro[indole-3,2'-pyrrolizine]-1'-carboxylic acid

• ChemBase ID: 220556
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: [C@]12(C(C3N(C1)CCC3)C(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: OC(=O)C1C2CCCN2C[C@]21C(=O)Nc1c2cccc1
• InChI: InChI=1S/C15H16N2O3/c18-13(19)12-11-6-3-7-17(11)8-15(12)9-4-1-2-5-10(9)16-14(15)20/h1-2,4-5,11-12H,3,6-8H2,(H,16,20)(H,18,19)/t11?,12?,15-/m0/s1
• InChIKey: WVIYQWAFUZMNIS-QOZQQMKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-2-oxo-1,1',2,3',5',6',7',7'a-octahydrospiro[indole-3,2'-pyrrolizine]-1'-carboxylic acid
• IUPAC Traditional name: (3R)-2-oxo-1',3',5',6',7',7'a-hexahydro-1H-spiro[indole-3,2'-pyrrolizine]-1'-carboxylic acid

Database IDs

• PubChem SID: 164276466
• PubChem CID: 42648614

CALCULATED PROPERTIES

• Acid pKa: 3.191562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7628267
• LogD (pH = 7.4): -1.7616469
• Log P: -1.761336
• Molar Refractivity: 73.7274 cm^3
• Polarizability: 27.97114 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds