(3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-5-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: 213723
• Molecular Formular: C27H28N4O4
• Molecular Mass: 472.53562
• Monoisotopic Mass: 472.2110554
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCCOC)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COCCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C27H28N4O4/c1-15-8-9-20-18(12-15)27(26(34)29-20)23-22(24(32)31(25(23)33)10-5-11-35-2)21(30-27)13-16-14-28-19-7-4-3-6-17(16)19/h3-4,6-9,12,14,21-23,28,30H,5,10-11,13H2,1-2H3,(H,29,34)/t21?,22-,23+,27?/m1/s1
• InChIKey: LIBHLBXZGHODBP-FPAXGFGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-5-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)-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-5-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: 164269633
• PubChem CID: 16405191

CALCULATED PROPERTIES

• Acid pKa: 12.732577
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.38220125
• LogD (pH = 7.4): 1.3414371
• Log P: 2.2484062
• Molar Refractivity: 131.7482 cm^3
• Polarizability: 51.488216 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