3-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(oxolan-2-ylmethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

• ChemBase ID: 215953
• Molecular Formular: C21H24N4O5
• Molecular Mass: 412.43906
• Monoisotopic Mass: 412.17466989
• SMILES: [C@]12([C@@H]3[C@@H](C(=O)N(C3=O)CC3OCCC3)[C@@H](N1)CCC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: NC(=O)CC[C@@H]1N[C@]2([C@@H]3[C@H]1C(=O)N(C3=O)CC1CCCO1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H24N4O5/c22-15(26)8-7-14-16-17(19(28)25(18(16)27)10-11-4-3-9-30-11)21(24-14)12-5-1-2-6-13(12)23-20(21)29/h1-2,5-6,11,14,16-17,24H,3-4,7-10H2,(H2,22,26)(H,23,29)/t11?,14-,16-,17+,21+/m0/s1
• InChIKey: KLXOIGRIWSHALA-IVQZSHPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(oxolan-2-ylmethyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
• IUPAC Traditional name: 3-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(oxolan-2-ylmethyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

Database IDs

• PubChem SID: 164271863
• PubChem CID: 16406452

CALCULATED PROPERTIES

• Acid pKa: 12.501525
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1833243
• LogD (pH = 7.4): -1.4519845
• Log P: -0.7745921
• Molar Refractivity: 105.9599 cm^3
• Polarizability: 41.02959 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds