(3'aS,6'aR)-5-chloro-3'-[(4-hydroxyphenyl)methyl]-7-methyl-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]-2,4',6'-trione

• ChemBase ID: 213061
• Molecular Formular: C29H26ClN3O4
• Molecular Mass: 515.98744
• Monoisotopic Mass: 515.16118401
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)Cc2ccc(cc2)O)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: Clc1cc(C)c2c(c1)C1(NC([C@@H]3[C@H]1C(=O)N(C3=O)CCc1ccccc1)Cc1ccc(cc1)O)C(=O)N2
• InChI: InChI=1S/C29H26ClN3O4/c1-16-13-19(30)15-21-25(16)31-28(37)29(21)24-23(22(32-29)14-18-7-9-20(34)10-8-18)26(35)33(27(24)36)12-11-17-5-3-2-4-6-17/h2-10,13,15,22-24,32,34H,11-12,14H2,1H3,(H,31,37)/t22?,23-,24+,29?/m1/s1
• InChIKey: IFSPPVVNRZZSCT-WRWAZOQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5-chloro-3'-[(4-hydroxyphenyl)methyl]-7-methyl-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]-2,4',6'-trione
• IUPAC Traditional name: (3'aS,6'aR)-5-chloro-3'-[(4-hydroxyphenyl)methyl]-7-methyl-5'-(2-phenylethyl)-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: 164268971
• PubChem CID: 16404830

CALCULATED PROPERTIES

• Acid pKa: 9.51663
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0460823
• LogD (pH = 7.4): 3.7738974
• Log P: 4.294204
• Molar Refractivity: 140.9061 cm^3
• Polarizability: 53.986965 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds