(3'aR,6'aS)-3'-(2-methylpropyl)-5'-phenyl-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: 219991
• Molecular Formular: C30H26N4O3
• Molecular Mass: 490.55244
• Monoisotopic Mass: 490.20049071
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccccc4)C(N3)CC(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CC(CC1NC2([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)c1ccccc1n1c2nc2ccccc2c1=O)C
• InChI: InChI=1S/C30H26N4O3/c1-17(2)16-22-24-25(28(37)33(27(24)36)18-10-4-3-5-11-18)30(32-22)20-13-7-9-15-23(20)34-26(35)19-12-6-8-14-21(19)31-29(30)34/h3-15,17,22,24-25,32H,16H2,1-2H3/t22?,24-,25+,30?/m0/s1
• InChIKey: XDVGEPILKNMMNB-BCICIOQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-3'-(2-methylpropyl)-5'-phenyl-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'-(2-methylpropyl)-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: 164275901
• PubChem CID: 17571856

CALCULATED PROPERTIES

• Acid pKa: 12.101297
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6484575
• LogD (pH = 7.4): 4.119276
• Log P: 4.3230996
• Molar Refractivity: 139.687 cm^3
• Polarizability: 53.358925 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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