3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-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]propanamide

• ChemBase ID: 212844
• 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)CCC(=O)N)C(=O)Nc2c1cccc2Cl
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C24H21ClN4O6/c25-13-3-1-2-12-20(13)27-23(33)24(12)19-18(14(28-24)5-7-17(26)30)21(31)29(22(19)32)9-11-4-6-15-16(8-11)35-10-34-15/h1-4,6,8,14,18-19,28H,5,7,9-10H2,(H2,26,30)(H,27,33)/t14?,18-,19+,24?/m1/s1
• InChIKey: YTJJPPCYLZMJBK-PYFBROLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-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]propanamide
• IUPAC Traditional name: 3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-chloro-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: 164268754
• PubChem CID: 16404698

CALCULATED PROPERTIES

• Acid pKa: 11.538729
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.5299271
• LogD (pH = 7.4): 0.18618007
• Log P: 0.75857013
• Molar Refractivity: 122.8895 cm^3
• Polarizability: 47.6934 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds