2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5-chloro-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]acetamide

• ChemBase ID: 213197
• Molecular Formular: C23H19ClN4O6
• Molecular Mass: 482.87316
• Monoisotopic Mass: 482.09931203
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cc(Cl)cc1
• InChI: InChI=1S/C23H19ClN4O6/c24-11-2-3-13-12(6-11)23(22(32)26-13)19-18(14(27-23)7-17(25)29)20(30)28(21(19)31)8-10-1-4-15-16(5-10)34-9-33-15/h1-6,14,18-19,27H,7-9H2,(H2,25,29)(H,26,32)/t14?,18-,19+,23?/m1/s1
• InChIKey: NIFBNRWDNNIMEZ-XGZZJNCVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269107
• PubChem CID: 16404913

CALCULATED PROPERTIES

• Acid pKa: 12.463904
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2382072
• LogD (pH = 7.4): 0.25272956
• Log P: 0.4699089
• Molar Refractivity: 118.1345 cm^3
• Polarizability: 45.851803 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