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

• ChemBase ID: 184559
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: [C@@]12(c3c(NC2=O)ccc(c3)C)N2C[C@]3(C(=O)[C@](CN1C3)(C2)C)C
• Canonical SMILES: O=C1Nc2c([C@@]31N1C[C@]4(CN3C[C@@](C1)(C4=O)C)C)cc(cc2)C
• InChI: InChI=1S/C18H21N3O2/c1-11-4-5-13-12(6-11)18(15(23)19-13)20-7-16(2)8-21(18)10-17(3,9-20)14(16)22/h4-6H,7-10H2,1-3H3,(H,19,23)/t16-,17+,18-
• InChIKey: QDECVVHDLXRULP-BCDXTJNWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240469
• PubChem CID: 752242

CALCULATED PROPERTIES

• Acid pKa: 12.108564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8890517
• LogD (pH = 7.4): 2.9066503
• Log P: 2.9068878
• Molar Refractivity: 88.6135 cm^3
• Polarizability: 33.749462 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds