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]propanoic acid

• ChemBase ID: 212141
• Molecular Formular: C24H20ClN3O7
• Molecular Mass: 497.8845
• Monoisotopic Mass: 497.09897768
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CCC(=O)O)C(=O)Nc2c1cccc2Cl
• Canonical SMILES: OC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1Cl
• InChI: InChI=1S/C24H20ClN3O7/c25-13-3-1-2-12-20(13)26-23(33)24(12)19-18(14(27-24)5-7-17(29)30)21(31)28(22(19)32)9-11-4-6-15-16(8-11)35-10-34-15/h1-4,6,8,14,18-19,27H,5,7,9-10H2,(H,26,33)(H,29,30)/t14?,18-,19+,24?/m1/s1
• InChIKey: VIKKRIPDMMYURS-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]propanoic acid
• 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]propanoic acid

Database IDs

• PubChem SID: 164268051
• PubChem CID: 16404280

CALCULATED PROPERTIES

• Acid pKa: 3.5409079
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.9068984
• LogD (pH = 7.4): -0.97847354
• Log P: -0.9065129
• Molar Refractivity: 121.0673 cm^3
• Polarizability: 47.035282 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds