(2'R,3R,7'aS)-5-chloro-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide

• ChemBase ID: 224298
• Molecular Formular: C15H16ClN3O2
• Molecular Mass: 305.75944
• Monoisotopic Mass: 305.09310445
• SMILES: [C@]12([C@@H](C[C@H]3N2CCC3)C(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: NC(=O)[C@@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(Cl)cc1)CCC2
• InChI: InChI=1S/C15H16ClN3O2/c16-8-3-4-12-10(6-8)15(14(21)18-12)11(13(17)20)7-9-2-1-5-19(9)15/h3-4,6,9,11H,1-2,5,7H2,(H2,17,20)(H,18,21)/t9-,11-,15-/m0/s1
• InChIKey: VLVYEOCJJOTTTN-ZSGNIPIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280208
• PubChem CID: 51052274

CALCULATED PROPERTIES

• Acid pKa: 12.463448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.56187165
• LogD (pH = 7.4): 0.95604134
• Log P: 1.1887122
• Molar Refractivity: 80.0797 cm^3
• Polarizability: 30.549383 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds