(1'S,3R,3'S,7'aS)-5''-chloro-1'-(2-methoxybenzoyl)-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: 211409
• Molecular Formular: C30H26ClN3O4
• Molecular Mass: 527.99814
• Monoisotopic Mass: 527.16118401
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1c(OC)cccc1)CCC4)C(=O)Nc1c3cc(cc1C)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(Cl)cc1C
• InChI: InChI=1S/C30H26ClN3O4/c1-16-14-17(31)15-20-25(16)33-28(37)30(20)29(19-9-4-5-10-21(19)32-27(29)36)24(22-11-7-13-34(22)30)26(35)18-8-3-6-12-23(18)38-2/h3-6,8-10,12,14-15,22,24H,7,11,13H2,1-2H3,(H,32,36)(H,33,37)/t22-,24-,29+,30+/m0/s1
• InChIKey: PPGNSWFEOPSWDX-SFYJVUIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-chloro-1'-(2-methoxybenzoyl)-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)-5''-chloro-1'-(2-methoxybenzoyl)-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: 164267319
• PubChem CID: 16403850

CALCULATED PROPERTIES

• Acid pKa: 10.480552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1373315
• LogD (pH = 7.4): 4.4904833
• Log P: 4.6351705
• Molar Refractivity: 146.4802 cm^3
• Polarizability: 55.13907 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds