3-[(3'aS,6'aR)-7-chloro-5-methyl-2,4',6'-trioxo-5'-(2-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: 211585
• Molecular Formular: C25H25ClN4O4
• Molecular Mass: 480.9434
• Monoisotopic Mass: 480.15643298
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CCC(=O)N)C(=O)Nc2c1cc(cc2Cl)C
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(C)cc1Cl
• InChI: InChI=1S/C25H25ClN4O4/c1-13-11-15-21(16(26)12-13)28-24(34)25(15)20-19(17(29-25)7-8-18(27)31)22(32)30(23(20)33)10-9-14-5-3-2-4-6-14/h2-6,11-12,17,19-20,29H,7-10H2,1H3,(H2,27,31)(H,28,34)/t17?,19-,20+,25?/m1/s1
• InChIKey: HUDLJXRWAQSESW-UIMQCXHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-7-chloro-5-methyl-2,4',6'-trioxo-5'-(2-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)-7-chloro-5-methyl-2,4',6'-trioxo-5'-(2-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: 164267495
• PubChem CID: 16403950

CALCULATED PROPERTIES

• Acid pKa: 11.676359
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.37258914
• LogD (pH = 7.4): 1.3471428
• Log P: 1.9374192
• Molar Refractivity: 126.9188 cm^3
• Polarizability: 48.737457 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds