(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase ID: 214474
• Molecular Formular: C26H25ClN4O4
• Molecular Mass: 492.9541
• Monoisotopic Mass: 492.15643298
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCCOC)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: COCCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C26H25ClN4O4/c1-35-10-4-9-31-23(32)21-20(11-14-13-28-18-6-3-2-5-16(14)18)30-26(22(21)24(31)33)17-12-15(27)7-8-19(17)29-25(26)34/h2-3,5-8,12-13,20-22,28,30H,4,9-11H2,1H3,(H,29,34)/t20?,21-,22+,26?/m1/s1
• InChIKey: VZWNONRVGYQGSA-YPHDTHBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-(3-methoxypropyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

Database IDs

• PubChem SID: 164270384
• PubChem CID: 16405373

CALCULATED PROPERTIES

• Acid pKa: 12.465927
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1487108
• LogD (pH = 7.4): 1.5855786
• Log P: 2.3390296
• Molar Refractivity: 131.5118 cm^3
• Polarizability: 51.598057 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds