(3S,3'R,3'aR,6'aS)-3'-(1-hydroxyethyl)-5'-(oxolan-2-ylmethyl)-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: 215949
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: [C@]12([C@@H]3[C@@H](C(=O)N(C3=O)CC3OCCC3)[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)CC1CCCO1)C(=O)Nc1c2cccc1)O
• InChI: InChI=1S/C20H23N3O5/c1-10(24)16-14-15(18(26)23(17(14)25)9-11-5-4-8-28-11)20(22-16)12-6-2-3-7-13(12)21-19(20)27/h2-3,6-7,10-11,14-16,22,24H,4-5,8-9H2,1H3,(H,21,27)/t10?,11?,14-,15-,16+,20-/m1/s1
• InChIKey: KUMWGWASVPOGJW-MGHFDDKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'R,3'aR,6'aS)-3'-(1-hydroxyethyl)-5'-(oxolan-2-ylmethyl)-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: (3S,3'R,3'aR,6'aS)-3'-(1-hydroxyethyl)-5'-(oxolan-2-ylmethyl)-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: 164271859
• PubChem CID: 16406449

CALCULATED PROPERTIES

• Acid pKa: 12.498544
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3047109
• LogD (pH = 7.4): -0.6482036
• Log P: -0.24483375
• Molar Refractivity: 99.3098 cm^3
• Polarizability: 38.583725 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds