(1'S,3R,3'S,7'aS)-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: 213427
• 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)Nc1c3cccc1C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1C
• InChI: InChI=1S/C30H27N3O4/c1-17-9-7-12-20-25(17)32-28(36)30(20)29(19-11-4-5-13-21(19)31-27(29)35)24(22-14-8-16-33(22)30)26(34)18-10-3-6-15-23(18)37-2/h3-7,9-13,15,22,24H,8,14,16H2,1-2H3,(H,31,35)(H,32,36)/t22-,24-,29+,30+/m0/s1
• InChIKey: NEJVAUTZVCUWDT-SFYJVUIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-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)-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: 164269337
• PubChem CID: 16405041

CALCULATED PROPERTIES

• Acid pKa: 10.490646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8696033
• LogD (pH = 7.4): 3.5634758
• Log P: 4.0311255
• Molar Refractivity: 141.6754 cm^3
• Polarizability: 53.263947 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds