(1S,5R)-3-(1H-indole-3-carbonyl)-1,5-dimethyl-7-(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 222661
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(C(=O)N2C[C@@]3(C([C@](C2)(CN(C3)C(C)C)C)O)C)c[nH]c2c1cccc2
• Canonical SMILES: CC(N1C[C@]2(C)CN(C[C@](C1)(C2O)C)C(=O)c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H29N3O2/c1-14(2)23-10-20(3)12-24(13-21(4,11-23)19(20)26)18(25)16-9-22-17-8-6-5-7-15(16)17/h5-9,14,19,22,26H,10-13H2,1-4H3/t19?,20-,21+
• InChIKey: HTTGYFDOLYVTKZ-SEJPIABJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1H-indole-3-carbonyl)-1,5-dimethyl-7-(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: (1S,5R)-3-(1H-indole-3-carbonyl)-7-isopropyl-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol

Database IDs

• PubChem SID: 164278571
• PubChem CID: 39378360

CALCULATED PROPERTIES

• Acid pKa: 13.303895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98247737
• LogD (pH = 7.4): 0.71045345
• Log P: 2.0705743
• Molar Refractivity: 103.4415 cm^3
• Polarizability: 41.16899 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds