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

• ChemBase ID: 194087
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C12(N3C[C@]4(C(=O)[C@@](C3)(CN1C4)CCC)CCC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)Nc2c1cccc2)CCC
• InChI: InChI=1S/C21H27N3O2/c1-3-9-19-11-23-13-20(10-4-2,17(19)25)14-24(12-19)21(23)15-7-5-6-8-16(15)22-18(21)26/h5-8H,3-4,9-14H2,1-2H3,(H,22,26)/t19-,20+,21?
• InChIKey: OVZPELMJAIREHG-WCRBZPEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5's,7's)-5',7'-dipropyl-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'R)-5',7'-dipropyl-1H-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2,6'-dione

Database IDs

• PubChem SID: 164249997
• PubChem CID: 4517561

CALCULATED PROPERTIES

• Acid pKa: 11.9098625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.132998
• LogD (pH = 7.4): 4.171218
• Log P: 4.171741
• Molar Refractivity: 101.9763 cm^3
• Polarizability: 39.3499 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds