(3'aR,6'aS)-5'-(4-methoxyphenyl)-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: 220310
• Molecular Formular: C31H28N4O4
• Molecular Mass: 520.57842
• Monoisotopic Mass: 520.2110554
• SMILES: n12c(C3([C@@H]4[C@@H](C(=O)N(C4=O)c4ccc(cc4)OC)C(N3)CC(C)C)c3c2cccc3)nc2c(c1=O)cccc2
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(NC2CC(C)C)c2ccccc2n2c1nc1ccccc1c2=O
• InChI: InChI=1S/C31H28N4O4/c1-17(2)16-23-25-26(29(38)34(28(25)37)18-12-14-19(39-3)15-13-18)31(33-23)21-9-5-7-11-24(21)35-27(36)20-8-4-6-10-22(20)32-30(31)35/h4-15,17,23,25-26,33H,16H2,1-3H3/t23?,25-,26+,31?/m0/s1
• InChIKey: AVFBKEMEDHVKBB-MXMWHYQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,6'aS)-5'-(4-methoxyphenyl)-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-methoxyphenyl)-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: 164276220
• PubChem CID: 17572132

CALCULATED PROPERTIES

• Acid pKa: 12.106093
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4907863
• LogD (pH = 7.4): 3.9616063
• Log P: 4.165428
• Molar Refractivity: 146.1502 cm^3
• Polarizability: 55.87812 Å^3
• Polar Surface Area: 91.31 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