(1'S,3R,3'S,7'aS)-1'-(2-methoxybenzoyl)-5''-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: 211142
• Molecular Formular: C30H27N3O4
• Molecular Mass: 493.55308
• Monoisotopic Mass: 493.20015636
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(OC)cccc1)CCC4)C(=O)Nc1c3cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C30H27N3O4/c1-17-13-14-22-20(16-17)30(28(36)32-22)29(19-9-4-5-10-21(19)31-27(29)35)25(23-11-7-15-33(23)30)26(34)18-8-3-6-12-24(18)37-2/h3-6,8-10,12-14,16,23,25H,7,11,15H2,1-2H3,(H,31,35)(H,32,36)/t23-,25-,29+,30+/m0/s1
• InChIKey: UVQOSKVIBZJBKR-ZNXVIZGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(2-methoxybenzoyl)-5''-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'-(2-methoxybenzoyl)-5''-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: 164267052
• PubChem CID: 16403683

CALCULATED PROPERTIES

• Acid pKa: 10.491828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8821929
• LogD (pH = 7.4): 3.5721836
• Log P: 4.0311255
• Molar Refractivity: 141.6754 cm^3
• Polarizability: 53.26299 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds