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

• ChemBase ID: 198150
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C12(c3c(NC2=O)ccc(c3)C)N2C[C@@]3(C(=O)[C@@](CN1C3)(C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C13C(=O)Nc2c1cc(C)cc2)C
• InChI: InChI=1S/C20H25N3O2/c1-4-7-19-11-22-9-18(3,16(19)24)10-23(12-19)20(22)14-8-13(2)5-6-15(14)21-17(20)25/h5-6,8H,4,7,9-12H2,1-3H3,(H,21,25)/t18-,19+,20?
• InChIKey: ZOGPHOWVKSMFJZ-YOFSQIOKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254060
• PubChem CID: 907670

CALCULATED PROPERTIES

• Acid pKa: 12.108564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7682307
• LogD (pH = 7.4): 3.7956555
• Log P: 3.796025
• Molar Refractivity: 97.8155 cm^3
• Polarizability: 37.43076 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds