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

• ChemBase ID: 222552
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C12(N3C[C@]4(C(=O)[C@@](C3)(CN1C4)C)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)Nc2c1cccc2)C)C
• InChI: InChI=1S/C19H23N3O2/c1-12(2)18-10-21-8-17(3,15(18)23)9-22(11-18)19(21)13-6-4-5-7-14(13)20-16(19)24/h4-7,12H,8-11H2,1-3H3,(H,20,24)/t17-,18+,19?
• InChIKey: KVKSFPFTBRZEBR-DFNIBXOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278462
• PubChem CID: 39378218

CALCULATED PROPERTIES

• Acid pKa: 11.9098625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0898602
• LogD (pH = 7.4): 3.1245797
• Log P: 3.1250541
• Molar Refractivity: 92.7219 cm^3
• Polarizability: 35.667095 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