(3R,3'S,3'aS,6'aR)-5'-(4-methoxyphenyl)-3'-(propan-2-yl)-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: 209028
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C23H23N3O4/c1-12(2)19-17-18(23(25-19)15-6-4-5-7-16(15)24-22(23)29)21(28)26(20(17)27)13-8-10-14(30-3)11-9-13/h4-12,17-19,25H,1-3H3,(H,24,29)/t17-,18-,19-,23-/m0/s1
• InChIKey: CWCVBOZHIWSQNV-KGYLXKDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,3'aS,6'aR)-5'-(4-methoxyphenyl)-3'-(propan-2-yl)-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: (3R,3'S,3'aS,6'aR)-3'-isopropyl-5'-(4-methoxyphenyl)-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: 164264938
• PubChem CID: 7093443

CALCULATED PROPERTIES

• Acid pKa: 11.529186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2990474
• LogD (pH = 7.4): 1.4193871
• Log P: 2.3546946
• Molar Refractivity: 110.329 cm^3
• Polarizability: 42.66258 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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