(1'S,3R,3'S,7'aS)-1'-(2H-1,3-benzodioxole-5-carbonyl)-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: 211057
• Molecular Formular: C30H25N3O5
• Molecular Mass: 507.5366
• Monoisotopic Mass: 507.17942092
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc5c(OCO5)cc1)CCC4)C(=O)Nc1c3cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H25N3O5/c1-16-8-10-21-19(13-16)30(28(36)32-21)29(18-5-2-3-6-20(18)31-27(29)35)25(22-7-4-12-33(22)30)26(34)17-9-11-23-24(14-17)38-15-37-23/h2-3,5-6,8-11,13-14,22,25H,4,7,12,15H2,1H3,(H,31,35)(H,32,36)/t22-,25-,29+,30+/m0/s1
• InChIKey: SQENOGOMTDMMCZ-RRWMQESRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(2H-1,3-benzodioxole-5-carbonyl)-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)-1'-(2H-1,3-benzodioxole-5-carbonyl)-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: 164266967
• PubChem CID: 16403634

CALCULATED PROPERTIES

• Acid pKa: 10.9469
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5754696
• LogD (pH = 7.4): 3.2942202
• Log P: 3.8120303
• Molar Refractivity: 140.9791 cm^3
• Polarizability: 53.21965 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds