(3'aR,6'aS)-5'-(4-methylphenyl)-3'-(2-methylpropyl)-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-4',6',12-trione

• ChemBase ID: 220304
• Molecular Formular: C31H28N4O3
• Molecular Mass: 504.57902
• Monoisotopic Mass: 504.21614078
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(cc4)C)C(N3)CC(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CC(CC1NC2([C@@H]3[C@H]1C(=O)N(C3=O)c1ccc(cc1)C)c1ccccc1n1c2nc2ccccc2c1=O)C
• InChI: InChI=1S/C31H28N4O3/c1-17(2)16-23-25-26(29(38)34(28(25)37)19-14-12-18(3)13-15-19)31(33-23)21-9-5-7-11-24(21)35-27(36)20-8-4-6-10-22(20)32-30(31)35/h4-15,17,23,25-26,33H,16H2,1-3H3/t23?,25-,26+,31?/m0/s1
• InChIKey: RTKJDJBFNHJCPY-MXMWHYQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-5'-(4-methylphenyl)-3'-(2-methylpropyl)-3',3'a,4',5',6',6'a-hexahydro-2'H,12H-spiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-4',6',12-trione
• IUPAC Traditional name: (3'aR,6'aS)-5'-(4-methylphenyl)-3'-(2-methylpropyl)-2',3',3'a,6'a-tetrahydrospiro[indolo[2,1-b]quinazoline-6,1'-pyrrolo[3,4-c]pyrrole]-4',6',12-trione

Database IDs

• PubChem SID: 164276214
• PubChem CID: 17572126

CALCULATED PROPERTIES

• Acid pKa: 12.104109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.161879
• LogD (pH = 7.4): 4.632698
• Log P: 4.836521
• Molar Refractivity: 144.7282 cm^3
• Polarizability: 55.12307 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: cluster with 10% couropitine
• Classification: Derivatives & analogs of Natural Compounds