(3'aR,6'aS)-5'-(4-acetylphenyl)-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: 221326
• Molecular Formular: C31H26N4O4
• Molecular Mass: 518.56254
• Monoisotopic Mass: 518.19540533
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(C(=O)C)cc4)C(N3)C(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: CC(C1NC2([C@@H]3[C@H]1C(=O)N(C3=O)c1ccc(cc1)C(=O)C)c1ccccc1n1c2nc2ccccc2c1=O)C
• InChI: InChI=1S/C31H26N4O4/c1-16(2)26-24-25(29(39)34(28(24)38)19-14-12-18(13-15-19)17(3)36)31(33-26)21-9-5-7-11-23(21)35-27(37)20-8-4-6-10-22(20)32-30(31)35/h4-16,24-26,33H,1-3H3/t24-,25-,26?,31?/m1/s1
• InChIKey: MKCCVWPOXJROOY-XARMTZMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-5'-(4-acetylphenyl)-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)-5'-(4-acetylphenyl)-3'-isopropyl-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: 164277236
• PubChem CID: 42648779

CALCULATED PROPERTIES

• Acid pKa: 12.090307
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8686601
• LogD (pH = 7.4): 3.321514
• Log P: 3.5141323
• Molar Refractivity: 145.4118 cm^3
• Polarizability: 55.255512 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds