3-[(3'aS,6'aR)-6-chloro-7-methyl-2,4',6'-trioxo-5'-[(1R)-1-phenylethyl]-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: 215736
• Molecular Formular: C25H25ClN4O4
• Molecular Mass: 480.9434
• Monoisotopic Mass: 480.15643298
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)[C@@H](c3ccccc3)C)C(N2)CCC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)[C@@H](c1ccccc1)C)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C25H25ClN4O4/c1-12-16(26)9-8-15-21(12)28-24(34)25(15)20-19(17(29-25)10-11-18(27)31)22(32)30(23(20)33)13(2)14-6-4-3-5-7-14/h3-9,13,17,19-20,29H,10-11H2,1-2H3,(H2,27,31)(H,28,34)/t13-,17?,19-,20+,25?/m1/s1
• InChIKey: KNXFSFGRVXVEOJ-UPRWHYJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-6-chloro-7-methyl-2,4',6'-trioxo-5'-[(1R)-1-phenylethyl]-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)-6-chloro-7-methyl-2,4',6'-trioxo-5'-[(1R)-1-phenylethyl]-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

Database IDs

• PubChem SID: 164271646
• PubChem CID: 16406294

CALCULATED PROPERTIES

• Acid pKa: 12.403412
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2712096
• LogD (pH = 7.4): 1.4525912
• Log P: 2.0653331
• Molar Refractivity: 126.5826 cm^3
• Polarizability: 48.72238 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds