(3'aR,6'aS)-5'-(4-acetylphenyl)-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: 220471
• Molecular Formular: C32H28N4O4
• Molecular Mass: 532.58912
• Monoisotopic Mass: 532.2110554
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(C(=O)C)cc4)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(=O)C)c1ccccc1n1c2nc2ccccc2c1=O)C
• InChI: InChI=1S/C32H28N4O4/c1-17(2)16-24-26-27(30(40)35(29(26)39)20-14-12-19(13-15-20)18(3)37)32(34-24)22-9-5-7-11-25(22)36-28(38)21-8-4-6-10-23(21)33-31(32)36/h4-15,17,24,26-27,34H,16H2,1-3H3/t24?,26-,27+,32?/m0/s1
• InChIKey: WYTBNTYMOWVVMI-WYOGGBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-5'-(4-acetylphenyl)-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-acetylphenyl)-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: 164276381
• PubChem CID: 17572275

CALCULATED PROPERTIES

• Acid pKa: 12.096648
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3014193
• LogD (pH = 7.4): 3.7117271
• Log P: 3.880747
• Molar Refractivity: 150.0898 cm^3
• Polarizability: 57.09566 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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