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

• ChemBase ID: 216117
• Molecular Formular: C24H26ClN3O3
• Molecular Mass: 439.93454
• Monoisotopic Mass: 439.16626939
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@H]3N2CCC3)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(C)cc1C)CCC2)Cl
• InChI: InChI=1S/C24H26ClN3O3/c1-13-9-14(2)21-17(10-13)24(23(30)27-21)18(12-16-5-4-8-28(16)24)22(29)26-19-11-15(25)6-7-20(19)31-3/h6-7,9-11,16,18H,4-5,8,12H2,1-3H3,(H,26,29)(H,27,30)/t16-,18+,24-/m0/s1
• InChIKey: VPBLXOLTDCARML-GXYVPTEVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272027
• PubChem CID: 16406566

CALCULATED PROPERTIES

• Acid pKa: 12.039701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7650481
• LogD (pH = 7.4): 3.5353673
• Log P: 4.299128
• Molar Refractivity: 123.0804 cm^3
• Polarizability: 46.14641 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds