(1'S,3R,3'S,7'aS)-1'-(1-benzofuran-2-carbonyl)-7''-methyl-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: 212660
• Molecular Formular: C31H25N3O4
• Molecular Mass: 503.5479
• Monoisotopic Mass: 503.1845063
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1oc5c(c1)cccc5)CCC4)C(=O)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1cccc2c1NC(=O)[C@@]12N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C31H25N3O4/c1-17-8-6-11-20-26(17)33-29(37)31(20)30(19-10-3-4-12-21(19)32-28(30)36)25(22-13-7-15-34(22)31)27(35)24-16-18-9-2-5-14-23(18)38-24/h2-6,8-12,14,16,22,25H,7,13,15H2,1H3,(H,32,36)(H,33,37)/t22-,25-,30+,31+/m0/s1
• InChIKey: KIFGDSAGXGCPDB-JZMUPVMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(1-benzofuran-2-carbonyl)-7''-methyl-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)-7''-methyl-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: 164268570
• PubChem CID: 16404584

CALCULATED PROPERTIES

• Acid pKa: 7.42707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.060946
• LogD (pH = 7.4): 3.6541972
• Log P: 3.8544517
• Molar Refractivity: 143.9308 cm^3
• Polarizability: 55.13127 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