(1'S,3S,4'aS,5'aS,10'aS)-5,6-dimethoxy-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylic acid

• ChemBase ID: 304312
• Molecular Formular: C22H26N2O6
• Molecular Mass: 414.45164
• Monoisotopic Mass: 414.17908656
• SMILES: c1(c(cc2c(c1)[C@@]1(C(=O)N2)CCN2[C@H]1C[C@H]1[C@@H](C2)[C@@H](OC=C1C(=O)O)C)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)NC(=O)[C@]12CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)O
• InChI: InChI=1S/C22H26N2O6/c1-11-13-9-24-5-4-22(19(24)6-12(13)14(10-30-11)20(25)26)15-7-17(28-2)18(29-3)8-16(15)23-21(22)27/h7-8,10-13,19H,4-6,9H2,1-3H3,(H,23,27)(H,25,26)/t11-,12-,13-,19-,22-/m0/s1
• InChIKey: PGZKNDWRYOYVLP-GEQDQQAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3S,4'aS,5'aS,10'aS)-5,6-dimethoxy-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylic acid
• IUPAC Traditional name: (1'S,3S,4'aS,5'aS,10'aS)-5,6-dimethoxy-1'-methyl-2-oxo-1',4'a,5',5'a,7',8',10',10'a-octahydro-1H-spiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylic acid
• Synonyms: NPD-N; ?

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 3.851409
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7284294
• LogD (pH = 7.4): -1.720861
• Log P: -1.7208171
• Molar Refractivity: 109.5497 cm^3
• Polarizability: 41.98005 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder