(1'S,3R,3'S,7'aS)-1'-(1-benzofuran-2-carbonyl)-6'',7''-dimethyl-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: 212022
• Molecular Formular: C32H27N3O4
• Molecular Mass: 517.57448
• Monoisotopic Mass: 517.20015636
• SMILES: [C@@]12([C@@]3(N4[C@H]([C@H]1C(=O)c1oc5c(c1)cccc5)CCC4)c1c(NC3=O)c(c(cc1)C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1C)NC(=O)[C@@]12N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C32H27N3O4/c1-17-13-14-21-27(18(17)2)34-30(38)32(21)31(20-9-4-5-10-22(20)33-29(31)37)26(23-11-7-15-35(23)32)28(36)25-16-19-8-3-6-12-24(19)39-25/h3-6,8-10,12-14,16,23,26H,7,11,15H2,1-2H3,(H,33,37)(H,34,38)/t23-,26-,31+,32+/m0/s1
• InChIKey: QKXWOBPJMKIGES-JDPWCRRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(1-benzofuran-2-carbonyl)-6'',7''-dimethyl-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'-(1-benzofuran-2-carbonyl)-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: 164267932
• PubChem CID: 16404208

CALCULATED PROPERTIES

• Acid pKa: 7.43013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.568624
• LogD (pH = 7.4): 4.1630387
• Log P: 4.3643165
• Molar Refractivity: 148.972 cm^3
• Polarizability: 56.89613 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds