(1'S,3R,3'S,7'aS)-5''-ethyl-1'-(3-methoxybenzoyl)-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: 212170
• Molecular Formular: C31H29N3O4
• Molecular Mass: 507.57966
• Monoisotopic Mass: 507.21580642
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(OC)ccc1)CCC4)C(=O)Nc1c3cc(cc1)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C31H29N3O4/c1-3-18-13-14-24-22(16-18)31(29(37)33-24)30(21-10-4-5-11-23(21)32-28(30)36)26(25-12-7-15-34(25)31)27(35)19-8-6-9-20(17-19)38-2/h4-6,8-11,13-14,16-17,25-26H,3,7,12,15H2,1-2H3,(H,32,36)(H,33,37)/t25-,26-,30+,31+/m0/s1
• InChIKey: VKXHDGXYEZBTOB-GLKSXAEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-ethyl-1'-(3-methoxybenzoyl)-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)-5''-ethyl-1'-(3-methoxybenzoyl)-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: 164268080
• PubChem CID: 16404297

CALCULATED PROPERTIES

• Acid pKa: 10.804787
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2189932
• LogD (pH = 7.4): 3.9420607
• Log P: 4.475694
• Molar Refractivity: 146.2764 cm^3
• Polarizability: 55.10123 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds