3-[(3'aS,6'aR)-7-chloro-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: 213546
• Molecular Formular: C27H29ClN4O6
• Molecular Mass: 540.99536
• Monoisotopic Mass: 540.17756235
• 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(cc2Cl)C
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CCC(=O)N)C(=O)Nc3c2cc(C)cc3Cl)ccc1OC
• InChI: InChI=1S/C27H29ClN4O6/c1-13-10-15-23(16(28)11-13)30-26(36)27(15)22-21(17(31-27)5-7-20(29)33)24(34)32(25(22)35)9-8-14-4-6-18(37-2)19(12-14)38-3/h4,6,10-12,17,21-22,31H,5,7-9H2,1-3H3,(H2,29,33)(H,30,36)/t17?,21-,22+,27?/m1/s1
• InChIKey: VMRFIHOXIDPZJS-VKKUGUIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-7-chloro-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)-7-chloro-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: 164269456
• PubChem CID: 16405104

CALCULATED PROPERTIES

• Acid pKa: 11.67636
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.68793166
• LogD (pH = 7.4): 1.0318004
• Log P: 1.6220767
• Molar Refractivity: 139.8452 cm^3
• Polarizability: 53.82357 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