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

• ChemBase ID: 188654
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C12(N3C[C@@]4(C(=O)[C@](C3)(CN1C4)CC)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)Nc2c1cccc2)CC
• InChI: InChI=1S/C19H23N3O2/c1-3-17-9-21-11-18(4-2,15(17)23)12-22(10-17)19(21)13-7-5-6-8-14(13)20-16(19)24/h5-8H,3-4,9-12H2,1-2H3,(H,20,24)/t17-,18+,19?
• InChIKey: CKPWGLORZKQNIU-DFNIBXOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244564
• PubChem CID: 3746485

CALCULATED PROPERTIES

• Acid pKa: 11.9098625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2474062
• LogD (pH = 7.4): 3.2821293
• Log P: 3.2826035
• Molar Refractivity: 92.7743 cm^3
• Polarizability: 35.667095 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