(1'S,3R,3'S,7'aS)-6'',7''-dimethyl-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: 212454
• Molecular Formular: C33H33N3O4
• Molecular Mass: 535.63282
• Monoisotopic Mass: 535.24710655
• SMILES: [C@@]12([C@@]3(N4[C@H]([C@H]1C(=O)c1ccc(OC(C)C)cc1)CCC4)c1c(NC3=O)c(c(cc1)C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2ccc(c1C)C)C
• InChI: InChI=1S/C33H33N3O4/c1-18(2)40-22-14-12-21(13-15-22)29(37)27-26-10-7-17-36(26)33(24-16-11-19(3)20(4)28(24)35-31(33)39)32(27)23-8-5-6-9-25(23)34-30(32)38/h5-6,8-9,11-16,18,26-27H,7,10,17H2,1-4H3,(H,34,38)(H,35,39)/t26-,27-,32+,33+/m0/s1
• InChIKey: PZJDKLQOLQQWQS-MRPYTORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-6'',7''-dimethyl-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)-6'',7''-dimethyl-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: 164268364
• PubChem CID: 16404468

CALCULATED PROPERTIES

• Acid pKa: 11.106572
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9653845
• LogD (pH = 7.4): 4.7106957
• Log P: 5.31793
• Molar Refractivity: 155.884 cm^3
• Polarizability: 58.707695 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