methyl 2-[(3S,3'aR,8'aS,8'bS)-7-ethyl-1',2,3'-trioxo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate

• ChemBase ID: 209851
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cccc1CC)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cccc2CC
• InChI: InChI=1S/C26H25N3O5/c1-3-14-8-6-10-16-21(14)27-25(33)26(16)20-19(18-12-7-13-28(18)26)22(30)29(23(20)31)17-11-5-4-9-15(17)24(32)34-2/h4-6,8-11,18-20H,3,7,12-13H2,1-2H3,(H,27,33)/t18-,19+,20-,26+/m0/s1
• InChIKey: BVXVJDXDVZXLNT-GTPNXJITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3S,3'aR,8'aS,8'bS)-7-ethyl-1',2,3'-trioxo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate
• IUPAC Traditional name: methyl 2-[(3S,3'aR,8'aS,8'bS)-7-ethyl-1',2,3'-trioxo-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate

Database IDs

• PubChem SID: 164265761
• PubChem CID: 16402989

CALCULATED PROPERTIES

• Acid pKa: 11.4484005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.855792
• LogD (pH = 7.4): 2.5543642
• Log P: 3.0183752
• Molar Refractivity: 124.6248 cm^3
• Polarizability: 47.463467 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds