(3'aS,6'aR)-5'-cycloheptyl-3'-[(3,4-dihydroxyphenyl)methyl]-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 211648
• Molecular Formular: C27H29N3O5
• Molecular Mass: 475.53626
• Monoisotopic Mass: 475.21072104
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N1)Cc1cc(c(cc1)O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(C2CCCCCC2)C(=O)[C@@H]2[C@H]1C(Cc1ccc(c(c1)O)O)NC12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H29N3O5/c31-20-12-11-15(14-21(20)32)13-19-22-23(25(34)30(24(22)33)16-7-3-1-2-4-8-16)27(29-19)17-9-5-6-10-18(17)28-26(27)35/h5-6,9-12,14,16,19,22-23,29,31-32H,1-4,7-8,13H2,(H,28,35)/t19?,22-,23+,27?/m1/s1
• InChIKey: FMAVTFWVWWXAQY-OHXFUWEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-cycloheptyl-3'-[(3,4-dihydroxyphenyl)methyl]-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-5'-cycloheptyl-3'-[(3,4-dihydroxyphenyl)methyl]-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164267558
• PubChem CID: 16403993

CALCULATED PROPERTIES

• Acid pKa: 9.311835
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.77967185
• LogD (pH = 7.4): 2.5086668
• Log P: 3.0337534
• Molar Refractivity: 129.2886 cm^3
• Polarizability: 49.86169 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds