(1'S,3R,3'S,7'aS)-1'-[3-(prop-2-en-1-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: 212111
• Molecular Formular: C31H27N3O4
• Molecular Mass: 505.56378
• Monoisotopic Mass: 505.20015636
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(OCC=C)ccc1)CCC4)C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C31H27N3O4/c1-2-17-38-20-10-7-9-19(18-20)27(35)26-25-15-8-16-34(25)31(22-12-4-6-14-24(22)33-29(31)37)30(26)21-11-3-5-13-23(21)32-28(30)36/h2-7,9-14,18,25-26H,1,8,15-17H2,(H,32,36)(H,33,37)/t25-,26-,30+,31+/m0/s1
• InChIKey: NHTZQXFLDCOHMO-GLKSXAEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-[3-(prop-2-en-1-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'-[3-(prop-2-en-1-yloxy)benzoyl]-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: 164268021
• PubChem CID: 16404258

CALCULATED PROPERTIES

• Acid pKa: 10.796416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0458782
• LogD (pH = 7.4): 3.7547598
• Log P: 4.2489543
• Molar Refractivity: 145.7969 cm^3
• Polarizability: 54.93766 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds