(3'aS,6'aR)-5-ethyl-3'-(1-hydroxyethyl)-5'-(3-methoxypropyl)-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: 220285
• Molecular Formular: C21H27N3O5
• Molecular Mass: 401.45618
• Monoisotopic Mass: 401.19507098
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCCOC)C(N1)C(O)C)C(=O)Nc1c2cc(cc1)CC
• Canonical SMILES: COCCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2C(O)C)C(=O)Nc2c1cc(CC)cc2
• InChI: InChI=1S/C21H27N3O5/c1-4-12-6-7-14-13(10-12)21(20(28)22-14)16-15(17(23-21)11(2)25)18(26)24(19(16)27)8-5-9-29-3/h6-7,10-11,15-17,23,25H,4-5,8-9H2,1-3H3,(H,22,28)/t11?,15-,16-,17?,21?/m0/s1
• InChIKey: WRZGRHQRBYISMB-PYUMHRCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-ethyl-3'-(1-hydroxyethyl)-5'-(3-methoxypropyl)-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-ethyl-3'-(1-hydroxyethyl)-5'-(3-methoxypropyl)-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: 164276195
• PubChem CID: 17572107

CALCULATED PROPERTIES

• Acid pKa: 12.707642
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.766759
• LogD (pH = 7.4): -0.10528969
• Log P: 0.3075515
• Molar Refractivity: 106.6062 cm^3
• Polarizability: 41.05531 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds