4-[(3'aS,6'aR)-3'-(hydroxymethyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

• ChemBase ID: 208058
• Molecular Formular: C22H19N3O6
• Molecular Mass: 421.40276
• Monoisotopic Mass: 421.12738534
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)C(N1)CO)C(=O)Nc1c2cccc1
• Canonical SMILES: OCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)OC(=O)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H19N3O6/c1-11(27)31-13-8-6-12(7-9-13)25-19(28)17-16(10-26)24-22(18(17)20(25)29)14-4-2-3-5-15(14)23-21(22)30/h2-9,16-18,24,26H,10H2,1H3,(H,23,30)/t16?,17-,18+,22?/m1/s1
• InChIKey: VKBWSBBIPSRJLV-IOANDJKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3'aS,6'aR)-3'-(hydroxymethyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate
• IUPAC Traditional name: 4-[(3'aS,6'aR)-3'-(hydroxymethyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

Database IDs

• PubChem SID: 164263968
• PubChem CID: 16402059

CALCULATED PROPERTIES

• Acid pKa: 11.482175
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.711154
• LogD (pH = 7.4): -0.121865496
• Log P: 0.18522163
• Molar Refractivity: 107.5463 cm^3
• Polarizability: 41.580288 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds