3-[(3'aS,6'aR)-5-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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: 211419
• Molecular Formular: C26H27ClN4O6
• Molecular Mass: 526.96878
• Monoisotopic Mass: 526.16191228
• 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)Cl
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CCC(=O)N)C(=O)Nc3c2cc(Cl)cc3)ccc1OC
• InChI: InChI=1S/C26H27ClN4O6/c1-36-18-7-3-13(11-19(18)37-2)9-10-31-23(33)21-17(6-8-20(28)32)30-26(22(21)24(31)34)15-12-14(27)4-5-16(15)29-25(26)35/h3-5,7,11-12,17,21-22,30H,6,8-10H2,1-2H3,(H2,28,32)(H,29,35)/t17?,21-,22+,26?/m1/s1
• InChIKey: RSYMITBROVGXDY-UNOUYESJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164267329
• PubChem CID: 16403856

CALCULATED PROPERTIES

• Acid pKa: 12.465076
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.162972
• LogD (pH = 7.4): 0.5503826
• Log P: 1.1086553
• Molar Refractivity: 134.804 cm^3
• Polarizability: 52.051376 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