(1'S,3R,3'S,7'aS)-7''-chloro-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: 212923
• Molecular Formular: C31H28ClN3O4
• Molecular Mass: 542.02472
• Monoisotopic Mass: 541.17683407
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccc(OC(C)C)cc1)CCC4)C(=O)Nc1c3cccc1Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1Cl)C
• InChI: InChI=1S/C31H28ClN3O4/c1-17(2)39-19-14-12-18(13-15-19)27(36)25-24-11-6-16-35(24)31(21-8-5-9-22(32)26(21)34-29(31)38)30(25)20-7-3-4-10-23(20)33-28(30)37/h3-5,7-10,12-15,17,24-25H,6,11,16H2,1-2H3,(H,33,37)(H,34,38)/t24-,25-,30+,31+/m0/s1
• InChIKey: ITTXCHWKPWHWKZ-NZWZHHCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-chloro-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)-7''-chloro-1'-(4-isopropoxybenzoyl)-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: 164268833
• PubChem CID: 16404749

CALCULATED PROPERTIES

• Acid pKa: 10.970469
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3551817
• LogD (pH = 7.4): 4.739498
• Log P: 4.895132
• Molar Refractivity: 150.6064 cm^3
• Polarizability: 57.06637 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