3-[(3R,3'S,3'aS,6'aR)-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4',6'-trioxo-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: 210535
• Molecular Formular: C24H22N4O6
• Molecular Mass: 462.45468
• Monoisotopic Mass: 462.15393444
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[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)c1ccc3c(c1)OCCO3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H22N4O6/c25-18(29)8-6-15-19-20(24(27-15)13-3-1-2-4-14(13)26-23(24)32)22(31)28(21(19)30)12-5-7-16-17(11-12)34-10-9-33-16/h1-5,7,11,15,19-20,27H,6,8-10H2,(H2,25,29)(H,26,32)/t15-,19+,20-,24-/m0/s1
• InChIKey: GTJQOBIXJMBNRH-ODSAXCBOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266445
• PubChem CID: 6574793

CALCULATED PROPERTIES

• Acid pKa: 11.530316
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4298148
• LogD (pH = 7.4): -0.699612
• Log P: -0.02209018
• Molar Refractivity: 118.4402 cm^3
• Polarizability: 45.743084 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds