2-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-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: 211559
• Molecular Formular: C27H30N4O6
• Molecular Mass: 506.5503
• Monoisotopic Mass: 506.2165347
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CC(=O)N)C(=O)Nc3c2cc(C)cc3C)ccc1OC
• InChI: InChI=1S/C27H30N4O6/c1-13-9-14(2)23-16(10-13)27(26(35)29-23)22-21(17(30-27)12-20(28)32)24(33)31(25(22)34)8-7-15-5-6-18(36-3)19(11-15)37-4/h5-6,9-11,17,21-22,30H,7-8,12H2,1-4H3,(H2,28,32)(H,29,35)/t17?,21-,22+,27?/m1/s1
• InChIKey: ZILUMCFGNWJGCM-VKKUGUIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-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'-[2-(3,4-dimethoxyphenyl)ethyl]-5,7-dimethyl-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: 164267469
• PubChem CID: 16403938

CALCULATED PROPERTIES

• Acid pKa: 12.841831
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.66057587
• LogD (pH = 7.4): 0.93274087
• Log P: 1.2427922
• Molar Refractivity: 135.3266 cm^3
• Polarizability: 51.823917 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds