(1'S,3R,3'S,7'aS)-7''-chloro-1'-(3-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: 212859
• Molecular Formular: C30H26ClN3O4
• Molecular Mass: 527.99814
• Monoisotopic Mass: 527.16118401
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(OC)ccc1)CCC4)C(=O)Nc1c3cc(cc1Cl)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1Cl
• InChI: InChI=1S/C30H26ClN3O4/c1-16-13-20-25(21(31)14-16)33-28(37)30(20)29(19-9-3-4-10-22(19)32-27(29)36)24(23-11-6-12-34(23)30)26(35)17-7-5-8-18(15-17)38-2/h3-5,7-10,13-15,23-24H,6,11-12H2,1-2H3,(H,32,36)(H,33,37)/t23-,24-,29+,30+/m0/s1
• InChIKey: YTSIUCGECJKHAA-BAAZAXTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-7''-chloro-1'-(3-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)-7''-chloro-1'-(3-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: 164268769
• PubChem CID: 16404707

CALCULATED PROPERTIES

• Acid pKa: 10.744751
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.005347
• LogD (pH = 7.4): 4.4485574
• Log P: 4.6351705
• Molar Refractivity: 146.4802 cm^3
• Polarizability: 55.152637 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