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

• ChemBase ID: 216055
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@H]3N2CCC3)C(=O)Nc2c1cccc2C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1C)CCC2
• InChI: InChI=1S/C25H27N3O4/c1-3-32-23(30)16-9-11-17(12-10-16)26-22(29)20-14-18-7-5-13-28(18)25(20)19-8-4-6-15(2)21(19)27-24(25)31/h4,6,8-12,18,20H,3,5,7,13-14H2,1-2H3,(H,26,29)(H,27,31)/t18-,20+,25-/m0/s1
• InChIKey: QMRDWBOJBXXNFN-NNPDTBDGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271965
• PubChem CID: 16406522

CALCULATED PROPERTIES

• Acid pKa: 12.503073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1593068
• LogD (pH = 7.4): 2.930042
• Log P: 3.6996183
• Molar Refractivity: 123.5451 cm^3
• Polarizability: 46.257133 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