(1'S,3R,3'S,7'aS)-7''-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: 211355
• 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)Nc1c3cccc1CC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1CC
• InChI: InChI=1S/C31H29N3O4/c1-3-18-9-7-13-22-26(18)33-29(37)31(22)30(21-12-4-5-14-23(21)32-28(30)36)25(24-15-8-16-34(24)31)27(35)19-10-6-11-20(17-19)38-2/h4-7,9-14,17,24-25H,3,8,15-16H2,1-2H3,(H,32,36)(H,33,37)/t24-,25-,30+,31+/m0/s1
• InChIKey: OTMKRMZIMHXSDG-NZWZHHCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-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)-7''-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: 164267265
• PubChem CID: 16403819

CALCULATED PROPERTIES

• Acid pKa: 10.801511
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2061398
• LogD (pH = 7.4): 3.93231
• Log P: 4.475694
• Molar Refractivity: 146.2764 cm^3
• Polarizability: 55.102207 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