(2'S,3R,3'S,7'aS)-7''-chloro-2'-(4-methoxybenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase ID: 208923
• Molecular Formular: C29H24ClN3O4
• Molecular Mass: 513.97156
• Monoisotopic Mass: 513.14553394
• SMILES: [C@]12([C@@H]([C@@]3(N4[C@H]1CCC4)C(=O)Nc1c3cccc1Cl)C(=O)c1ccc(cc1)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1[C@]2(C(=O)Nc3c2cccc3Cl)N2[C@H]([C@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C29H24ClN3O4/c1-37-17-13-11-16(12-14-17)24(34)25-28(18-6-2-3-9-21(18)31-26(28)35)22-10-5-15-33(22)29(25)19-7-4-8-20(30)23(19)32-27(29)36/h2-4,6-9,11-14,22,25H,5,10,15H2,1H3,(H,31,35)(H,32,36)/t22-,25-,28+,29+/m0/s1
• InChIKey: HUWYWGOVTDZYLP-JMBFNUQRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,3R,3'S,7'aS)-7''-chloro-2'-(4-methoxybenzoyl)-1,1'',2,2'',5',6',7',7'a-octahydro-2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC Traditional name: (2'S,3R,3'S,7'aS)-7''-chloro-2'-(4-methoxybenzoyl)-5',6',7',7'a-tetrahydro-1H,1''H,2'H-dispiro[indole-3,1'-pyrrolizine-3',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164264833
• PubChem CID: 16402495

CALCULATED PROPERTIES

• Acid pKa: 9.132236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.578129
• LogD (pH = 7.4): 3.898937
• Log P: 4.121749
• Molar Refractivity: 141.439 cm^3
• Polarizability: 53.390385 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