(1'S,3R,3'S,7'aS)-5''-methyl-1'-(3-propoxybenzoyl)-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: 211092
• Molecular Formular: C32H31N3O4
• Molecular Mass: 521.60624
• Monoisotopic Mass: 521.23145649
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc(OCCC)ccc1)CCC4)C(=O)Nc1c3cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCOc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(C)cc1
• InChI: InChI=1S/C32H31N3O4/c1-3-16-39-21-9-6-8-20(18-21)28(36)27-26-12-7-15-35(26)32(23-17-19(2)13-14-25(23)34-30(32)38)31(27)22-10-4-5-11-24(22)33-29(31)37/h4-6,8-11,13-14,17-18,26-27H,3,7,12,15-16H2,1-2H3,(H,33,37)(H,34,38)/t26-,27-,31+,32+/m0/s1
• InChIKey: AWOZPBVCZRXSKJ-NFLLHDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-5''-methyl-1'-(3-propoxybenzoyl)-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)-5''-methyl-1'-(3-propoxybenzoyl)-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: 164267002
• PubChem CID: 16403655

CALCULATED PROPERTIES

• Acid pKa: 10.804451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6069422
• LogD (pH = 7.4): 4.340858
• Log P: 4.910456
• Molar Refractivity: 150.948 cm^3
• Polarizability: 56.943233 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds