(5r,7r)-2-(1H-indol-4-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decane

• ChemBase ID: 222637
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: C1(N2C[C@@]3(CN1C[C@](C2)(C3)C)C)c1c2c([nH]cc2)ccc1
• Canonical SMILES: C[C@]12CN3C[C@@](C2)(CN(C1)C3c1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C18H23N3/c1-17-8-18(2)11-20(9-17)16(21(10-17)12-18)14-4-3-5-15-13(14)6-7-19-15/h3-7,16,19H,8-12H2,1-2H3/t16?,17-,18+
• InChIKey: JVQWZFBJMASKDC-AYHJJNSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5r,7r)-2-(1H-indol-4-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane
• IUPAC Traditional name: (1s,5S,7R)-2-(1H-indol-4-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decane

Database IDs

• PubChem SID: 164278547
• PubChem CID: 39378322

CALCULATED PROPERTIES

• Acid pKa: 16.294687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5272807
• LogD (pH = 7.4): 2.9821973
• Log P: 3.1698525
• Molar Refractivity: 85.3521 cm^3
• Polarizability: 34.895405 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds