(1'S,3R,3'S,7'aS)-1'-benzoyl-5'',7''-dimethyl-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: 212181
• Molecular Formular: C30H27N3O3
• Molecular Mass: 477.55368
• Monoisotopic Mass: 477.20524174
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1ccccc1)CCC4)C(=O)Nc1c3cc(cc1C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccccc1
• InChI: InChI=1S/C30H27N3O3/c1-17-15-18(2)25-21(16-17)30(28(36)32-25)29(20-11-6-7-12-22(20)31-27(29)35)24(23-13-8-14-33(23)30)26(34)19-9-4-3-5-10-19/h3-7,9-12,15-16,23-24H,8,13-14H2,1-2H3,(H,31,35)(H,32,36)/t23-,24-,29+,30+/m0/s1
• InChIKey: OZCCPRUAIQWUJS-BAAZAXTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-benzoyl-5'',7''-dimethyl-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'-benzoyl-5'',7''-dimethyl-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: 164268091
• PubChem CID: 16404305

CALCULATED PROPERTIES

• Acid pKa: 10.949506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1967435
• LogD (pH = 7.4): 3.9625022
• Log P: 4.7022185
• Molar Refractivity: 140.2534 cm^3
• Polarizability: 52.508327 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds