3-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-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]propanamide

• ChemBase ID: 213131
• 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)CCC(=O)N)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CCC(=O)N)C(=O)Nc3c2cc(C)cc3)ccc1OC
• InChI: InChI=1S/C27H30N4O6/c1-14-4-6-17-16(12-14)27(26(35)29-17)23-22(18(30-27)7-9-21(28)32)24(33)31(25(23)34)11-10-15-5-8-19(36-2)20(13-15)37-3/h4-6,8,12-13,18,22-23,30H,7,9-11H2,1-3H3,(H2,28,32)(H,29,35)/t18?,22-,23+,27?/m1/s1
• InChIKey: UILXXRNYDXFAKY-RLYFCOPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-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]propanamide
• IUPAC Traditional name: 3-[(3'aS,6'aR)-5'-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-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: 164269041
• PubChem CID: 16404874

CALCULATED PROPERTIES

• Acid pKa: 12.732391
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4101253
• LogD (pH = 7.4): 0.32249668
• Log P: 1.0180321
• Molar Refractivity: 135.0404 cm^3
• Polarizability: 51.89813 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds