(1'S,3R,3'S,7'aS)-7''-methyl-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: 211311
• Molecular Formular: C32H29N3O4
• Molecular Mass: 519.59036
• Monoisotopic Mass: 519.21580642
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(OCC=C)ccc1)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C32H29N3O4/c1-3-17-39-21-11-7-10-20(18-21)28(36)26-25-15-8-16-35(25)32(23-13-6-9-19(2)27(23)34-30(32)38)31(26)22-12-4-5-14-24(22)33-29(31)37/h3-7,9-14,18,25-26H,1,8,15-17H2,2H3,(H,33,37)(H,34,38)/t25-,26-,31+,32+/m0/s1
• InChIKey: BRCCUTUVELOBDM-BANVDVKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-methyl-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)-7''-methyl-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: 164267221
• PubChem CID: 16403792

CALCULATED PROPERTIES

• Acid pKa: 10.800196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4474924
• LogD (pH = 7.4): 4.1838107
• Log P: 4.7623754
• Molar Refractivity: 150.8381 cm^3
• Polarizability: 56.702663 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