(1'S,3R,3'S,7'aS)-6''-chloro-1'-(4-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: 211161
• Molecular Formular: C30H26ClN3O4
• Molecular Mass: 527.99814
• Monoisotopic Mass: 527.16118401
• SMILES: [C@@]12([C@@]3(N4[C@H]([C@H]1C(=O)c1ccc(cc1)OC)CCC4)c1c(NC3=O)c(c(cc1)Cl)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C30H26ClN3O4/c1-16-21(31)14-13-20-25(16)33-28(37)30(20)29(19-6-3-4-7-22(19)32-27(29)36)24(23-8-5-15-34(23)30)26(35)17-9-11-18(38-2)12-10-17/h3-4,6-7,9-14,23-24H,5,8,15H2,1-2H3,(H,32,36)(H,33,37)/t23-,24-,29+,30+/m0/s1
• InChIKey: VLJHPKVUKWDOLM-BAAZAXTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-6''-chloro-1'-(4-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)-6''-chloro-1'-(4-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: 164267071
• PubChem CID: 16403695

CALCULATED PROPERTIES

• Acid pKa: 11.103286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9969053
• LogD (pH = 7.4): 4.446363
• Log P: 4.6351705
• Molar Refractivity: 146.4802 cm^3
• Polarizability: 55.139236 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