(5s,7s)-2-(1,2-dimethyl-1H-indol-3-yl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 196266
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c1(c(n(c2c1cccc2)C)C)C1N2C[C@]3(C(=O)[C@](CN1C3)(C2)CCC)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c2ccccc2n(c1C)C)C
• InChI: InChI=1S/C22H29N3O/c1-5-10-22-13-24-11-21(3,20(22)26)12-25(14-22)19(24)18-15(2)23(4)17-9-7-6-8-16(17)18/h6-9,19H,5,10-14H2,1-4H3/t19?,21-,22+
• InChIKey: QQWUHXXOTKQMEL-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(1,2-dimethyl-1H-indol-3-yl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1R,5R,7S)-2-(1,2-dimethylindol-3-yl)-5-methyl-7-propyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164252176
• PubChem CID: 1800472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.875281
• LogD (pH = 7.4): 4.19881
• Log P: 4.326878
• Molar Refractivity: 105.3455 cm^3
• Polarizability: 42.13447 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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