(3'aR,6'aS)-5'-(3,4-dimethylphenyl)-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: 220266
• Molecular Formular: C32H30N4O3
• Molecular Mass: 518.6056
• Monoisotopic Mass: 518.23179084
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4cc(c(cc4)C)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(c(c1)C)C)c1ccccc1n1c2nc2ccccc2c1=O)C
• InChI: InChI=1S/C32H30N4O3/c1-17(2)15-24-26-27(30(39)35(29(26)38)20-14-13-18(3)19(4)16-20)32(34-24)22-10-6-8-12-25(22)36-28(37)21-9-5-7-11-23(21)33-31(32)36/h5-14,16-17,24,26-27,34H,15H2,1-4H3/t24?,26-,27+,32?/m0/s1
• InChIKey: PGHXZSKOGTYJIY-WYOGGBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-5'-(3,4-dimethylphenyl)-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'-(3,4-dimethylphenyl)-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: 164276176
• PubChem CID: 17572089

CALCULATED PROPERTIES

• Acid pKa: 12.103839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6753004
• LogD (pH = 7.4): 5.1461196
• Log P: 5.349942
• Molar Refractivity: 149.7694 cm^3
• Polarizability: 56.887604 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