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

• ChemBase ID: 211669
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C12(N3C[C@@]4(C(=O)[C@](C3)(CN1C4)CC)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C18H21N3O2/c1-3-17-10-20-8-16(2,14(17)22)9-21(11-17)18(20)12-6-4-5-7-13(12)19-15(18)23/h4-7H,3,8-11H2,1-2H3,(H,19,23)/t16-,17+,18?
• InChIKey: IYKROFFQDFBEOF-JWTNVVGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267579
• PubChem CID: 4838853

CALCULATED PROPERTIES

• Acid pKa: 11.9098625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8142488
• LogD (pH = 7.4): 2.8377142
• Log P: 2.8380349
• Molar Refractivity: 88.1733 cm^3
• Polarizability: 33.82651 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds