2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloro-7-methyl-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: 211429
• Molecular Formular: C24H21ClN4O6
• Molecular Mass: 496.89974
• Monoisotopic Mass: 496.11496209
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C24H21ClN4O6/c1-10-13(25)4-3-12-20(10)27-23(33)24(12)19-18(14(28-24)7-17(26)30)21(31)29(22(19)32)8-11-2-5-15-16(6-11)35-9-34-15/h2-6,14,18-19,28H,7-9H2,1H3,(H2,26,30)(H,27,33)/t14?,18-,19+,24?/m1/s1
• InChIKey: YNIQIZNRUKXHJG-PYFBROLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloro-7-methyl-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)-6-chloro-7-methyl-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: 164267339
• PubChem CID: 16403862

CALCULATED PROPERTIES

• Acid pKa: 12.402851
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.79283714
• LogD (pH = 7.4): 0.7365885
• Log P: 0.9833303
• Molar Refractivity: 123.1757 cm^3
• Polarizability: 47.607914 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