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]propanoic acid

• ChemBase ID: 208252
• Molecular Formular: C24H21N3O7
• Molecular Mass: 463.43944
• Monoisotopic Mass: 463.13795003
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@@H](N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: OC(=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/C24H21N3O7/c28-18(29)8-6-15-19-20(24(26-15)13-3-1-2-4-14(13)25-23(24)32)22(31)27(21(19)30)12-5-7-16-17(11-12)34-10-9-33-16/h1-5,7,11,15,19-20,26H,6,8-10H2,(H,25,32)(H,28,29)/t15-,19+,20-,24-/m0/s1
• InChIKey: VTJFZHAKPAWCHQ-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]propanoic acid
• 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]propanoic acid

Database IDs

• PubChem SID: 164264162
• PubChem CID: 6573157

CALCULATED PROPERTIES

• Acid pKa: 3.37153
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.6880797
• LogD (pH = 7.4): -1.7429348
• Log P: -1.6879673
• Molar Refractivity: 116.618 cm^3
• Polarizability: 45.077724 Å^3
• Polar Surface Area: 134.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds