(1'S,3R,3'S,7'aS)-1'-(1-benzofuran-2-carbonyl)-6''-chloro-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: 212169
• Molecular Formular: C31H24ClN3O4
• Molecular Mass: 537.99296
• Monoisotopic Mass: 537.14553394
• SMILES: [C@@]12([C@@]3(N4[C@H]([C@H]1C(=O)c1oc5c(c1)cccc5)CCC4)c1c(NC3=O)c(c(cc1)Cl)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc2c(c1C)NC(=O)[C@@]12N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C31H24ClN3O4/c1-16-20(32)13-12-19-26(16)34-29(38)31(19)30(18-8-3-4-9-21(18)33-28(30)37)25(22-10-6-14-35(22)31)27(36)24-15-17-7-2-5-11-23(17)39-24/h2-5,7-9,11-13,15,22,25H,6,10,14H2,1H3,(H,33,37)(H,34,38)/t22-,25-,30+,31+/m0/s1
• InChIKey: YYLFFNORIFRHLW-JZMUPVMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(1-benzofuran-2-carbonyl)-6''-chloro-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)-6''-chloro-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: 164268079
• PubChem CID: 16404296

CALCULATED PROPERTIES

• Acid pKa: 9.164714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.365971
• LogD (pH = 7.4): 4.669076
• Log P: 4.8719664
• Molar Refractivity: 148.7356 cm^3
• Polarizability: 56.99585 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