(3'aS,6'aR)-5'-cycloheptyl-3'-[(4-hydroxyphenyl)methyl]-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: 209906
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C27H29N3O4/c31-18-13-11-16(12-14-18)15-21-22-23(25(33)30(24(22)32)17-7-3-1-2-4-8-17)27(29-21)19-9-5-6-10-20(19)28-26(27)34/h5-6,9-14,17,21-23,29,31H,1-4,7-8,15H2,(H,28,34)/t21?,22-,23+,27?/m1/s1
• InChIKey: IAJSDOKKVFCKFT-FPAXGFGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aS,6'aR)-5'-cycloheptyl-3'-[(4-hydroxyphenyl)methyl]-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'-cycloheptyl-3'-[(4-hydroxyphenyl)methyl]-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: 164265816
• PubChem CID: 16403022

CALCULATED PROPERTIES

• Acid pKa: 9.520649
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0565046
• LogD (pH = 7.4): 2.787445
• Log P: 3.3954506
• Molar Refractivity: 127.3077 cm^3
• Polarizability: 49.2392 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds