ethyl 4-{[(2'S,3R,7'aS)-7-chloro-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-yl]amido}benzoate

• ChemBase ID: 220440
• Molecular Formular: C24H24ClN3O4
• Molecular Mass: 453.91806
• Monoisotopic Mass: 453.14553394
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@H]3N2CCC3)C(=O)Nc2c1cccc2Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1Cl)CCC2
• InChI: InChI=1S/C24H24ClN3O4/c1-2-32-22(30)14-8-10-15(11-9-14)26-21(29)18-13-16-5-4-12-28(16)24(18)17-6-3-7-19(25)20(17)27-23(24)31/h3,6-11,16,18H,2,4-5,12-13H2,1H3,(H,26,29)(H,27,31)/t16-,18+,24-/m0/s1
• InChIKey: QNKVELHVUBLGEW-GXYVPTEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(2'S,3R,7'aS)-7-chloro-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-yl]amido}benzoate
• IUPAC Traditional name: ethyl 4-[(2'S,3R,7'aS)-7-chloro-2-oxo-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-ylamido]benzoate

Database IDs

• PubChem SID: 164276350
• PubChem CID: 17572248

CALCULATED PROPERTIES

• Acid pKa: 11.522821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1698182
• LogD (pH = 7.4): 3.6083958
• Log P: 3.7902417
• Molar Refractivity: 123.3087 cm^3
• Polarizability: 46.40058 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds