(1'S,3R,3'S,7'aS)-7''-methyl-1'-[4-(propan-2-yloxy)benzoyl]-1,1'',2,2'',5',6',7',7'a-octahydro-1'H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase ID: 213186
• Molecular Formular: C32H31N3O4
• Molecular Mass: 521.60624
• Monoisotopic Mass: 521.23145649
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(OC(C)C)cc1)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C)C
• InChI: InChI=1S/C32H31N3O4/c1-18(2)39-21-15-13-20(14-16-21)28(36)26-25-12-7-17-35(25)32(23-10-6-8-19(3)27(23)34-30(32)38)31(26)22-9-4-5-11-24(22)33-29(31)37/h4-6,8-11,13-16,18,25-26H,7,12,17H2,1-3H3,(H,33,37)(H,34,38)/t25-,26-,31+,32+/m0/s1
• InChIKey: BCYGFGJGDNMXCV-BANVDVKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-methyl-1'-[4-(propan-2-yloxy)benzoyl]-1,1'',2,2'',5',6',7',7'a-octahydro-1'H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC Traditional name: (1'S,3R,3'S,7'aS)-1'-(4-isopropoxybenzoyl)-7''-methyl-5',6',7',7'a-tetrahydro-1H,1'H,1''H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164269096
• PubChem CID: 16404905

CALCULATED PROPERTIES

• Acid pKa: 11.106138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4557486
• LogD (pH = 7.4): 4.2003465
• Log P: 4.8045087
• Molar Refractivity: 150.8428 cm^3
• Polarizability: 56.943447 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds