(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-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: 220109
• Molecular Formular: C26H26N4O4
• Molecular Mass: 458.50904
• Monoisotopic Mass: 458.19540533
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCCOC)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C26H26N4O4/c1-34-12-6-11-30-23(31)21-20(13-15-14-27-18-9-4-2-7-16(15)18)29-26(22(21)24(30)32)17-8-3-5-10-19(17)28-25(26)33/h2-5,7-10,14,20-22,27,29H,6,11-13H2,1H3,(H,28,33)/t20?,21-,22+,26?/m1/s1
• InChIKey: KCYWLJXGKNZHBW-YPHDTHBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-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)-3'-(1H-indol-3-ylmethyl)-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: 164276019
• PubChem CID: 17571959

CALCULATED PROPERTIES

• Acid pKa: 12.502098
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.87816805
• LogD (pH = 7.4): 0.8479938
• Log P: 1.7349848
• Molar Refractivity: 126.707 cm^3
• Polarizability: 49.724457 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds