(5's,7's)-5',7'-bis(propan-2-yl)-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.13,7]decane]-2,6'-dione

• ChemBase ID: 189018
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C12(N3C[C@@]4(C(=O)[C@](C3)(CN1C4)C(C)C)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1Nc2c(C31N1C[C@]4(CN3C[C@@](C1)(C4=O)C(C)C)C(C)C)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-13(2)19-9-23-11-20(14(3)4,17(19)25)12-24(10-19)21(23)15-7-5-6-8-16(15)22-18(21)26/h5-8,13-14H,9-12H2,1-4H3,(H,22,26)/t19-,20+,21?
• InChIKey: QOQPAIPXBOVQGH-WCRBZPEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5's,7's)-5',7'-bis(propan-2-yl)-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2,6'-dione
• IUPAC Traditional name: (5's,7's)-5',7'-diisopropyl-1H-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2,6'-dione

Database IDs

• PubChem SID: 164244928
• PubChem CID: 1367557

CALCULATED PROPERTIES

• Acid pKa: 11.909863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7787938
• LogD (pH = 7.4): 3.8555562
• Log P: 3.8566418
• Molar Refractivity: 101.8715 cm^3
• Polarizability: 39.3499 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds