(1'S,3R,3'S,7'aS)-1'-[2-(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: 212810
• Molecular Formular: C31H27N3O4
• Molecular Mass: 505.56378
• Monoisotopic Mass: 505.20015636
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(OCC=C)cccc1)CCC4)C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• Canonical SMILES: C=CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C31H27N3O4/c1-2-18-38-25-16-8-3-10-19(25)27(35)26-24-15-9-17-34(24)31(21-12-5-7-14-23(21)33-29(31)37)30(26)20-11-4-6-13-22(20)32-28(30)36/h2-8,10-14,16,24,26H,1,9,15,17-18H2,(H,32,36)(H,33,37)/t24-,26-,30+,31+/m0/s1
• InChIKey: KHDGNTYDUOOJBC-CBVMVLCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-[2-(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'-[2-(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: 164268720
• PubChem CID: 16404676

CALCULATED PROPERTIES

• Acid pKa: 10.475591
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2096503
• LogD (pH = 7.4): 3.8612866
• Log P: 4.2489543
• Molar Refractivity: 145.7969 cm^3
• Polarizability: 54.93963 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