3-[(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]propanamide

• ChemBase ID: 213166
• Molecular Formular: C28H32N4O6
• Molecular Mass: 520.57688
• Monoisotopic Mass: 520.23218476
• 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(cc2C)C
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CCC(=O)N)C(=O)Nc3c2cc(C)cc3C)ccc1OC
• InChI: InChI=1S/C28H32N4O6/c1-14-11-15(2)24-17(12-14)28(27(36)30-24)23-22(18(31-28)6-8-21(29)33)25(34)32(26(23)35)10-9-16-5-7-19(37-3)20(13-16)38-4/h5,7,11-13,18,22-23,31H,6,8-10H2,1-4H3,(H2,29,33)(H,30,36)/t18?,22-,23+,28?/m1/s1
• InChIKey: BNUMKFBPNOFSJR-HERYRUGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(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]propanamide
• IUPAC Traditional name: 3-[(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]propanamide

Database IDs

• PubChem SID: 164269076
• PubChem CID: 16404895

CALCULATED PROPERTIES

• Acid pKa: 12.842232
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.923498
• LogD (pH = 7.4): 0.8103077
• Log P: 1.5314534
• Molar Refractivity: 140.0816 cm^3
• Polarizability: 53.658054 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