(3R,3'R,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1-hydroxyethyl)-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: 209038
• Molecular Formular: C23H21N3O6
• Molecular Mass: 435.42934
• Monoisotopic Mass: 435.14303541
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@@H](N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC([C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc3c(c1)OCCO3)C(=O)Nc1c2cccc1)O
• InChI: InChI=1S/C23H21N3O6/c1-11(27)19-17-18(23(25-19)13-4-2-3-5-14(13)24-22(23)30)21(29)26(20(17)28)12-6-7-15-16(10-12)32-9-8-31-15/h2-7,10-11,17-19,25,27H,8-9H2,1H3,(H,24,30)/t11?,17-,18-,19-,23-/m0/s1
• InChIKey: RMTOHXUNGJLXEC-CZPZABEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'R,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1-hydroxyethyl)-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: (3R,3'R,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-3'-(1-hydroxyethyl)-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: 164264948
• PubChem CID: 16402565

CALCULATED PROPERTIES

• Acid pKa: 11.473082
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.5511585
• LogD (pH = 7.4): 0.10404223
• Log P: 0.5076682
• Molar Refractivity: 111.7901 cm^3
• Polarizability: 43.297638 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds