(3'aR,6'aS)-5'-phenyl-3'-(propan-2-yl)-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: 220078
• Molecular Formular: C29H24N4O3
• Molecular Mass: 476.52586
• Monoisotopic Mass: 476.18484065
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccccc4)C(N3)C(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CC(C1NC2([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)c1ccccc1n1c2nc2ccccc2c1=O)C
• InChI: InChI=1S/C29H24N4O3/c1-16(2)24-22-23(27(36)32(26(22)35)17-10-4-3-5-11-17)29(31-24)19-13-7-9-15-21(19)33-25(34)18-12-6-8-14-20(18)30-28(29)33/h3-16,22-24,31H,1-2H3/t22-,23-,24?,29?/m1/s1
• InChIKey: FQKXKYMCCLSRAR-HYJHSRQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-5'-phenyl-3'-(propan-2-yl)-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)-3'-isopropyl-5'-phenyl-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: 164275988
• PubChem CID: 17571931

CALCULATED PROPERTIES

• Acid pKa: 12.094965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2157643
• LogD (pH = 7.4): 3.7253625
• Log P: 3.9564846
• Molar Refractivity: 135.009 cm^3
• Polarizability: 51.51735 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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