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

• ChemBase ID: 222442
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(C2N3C[C@]4(CN2C[C@@](C3)(C4)C)C)c[nH]c2c1cccc2OC
• Canonical SMILES: COc1cccc2c1[nH]cc2C1N2C[C@]3(CN1C[C@@](C2)(C3)C)C
• InChI: InChI=1S/C19H25N3O/c1-18-8-19(2)11-21(9-18)17(22(10-18)12-19)14-7-20-16-13(14)5-4-6-15(16)23-3/h4-7,17,20H,8-12H2,1-3H3/t17?,18-,19+
• InChIKey: YENOQODCXAJZJV-YQQQUEKLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278352
• PubChem CID: 39378097

CALCULATED PROPERTIES

• Acid pKa: 14.900575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7873307
• LogD (pH = 7.4): 2.9334974
• Log P: 3.0121813
• Molar Refractivity: 91.8153 cm^3
• Polarizability: 37.376633 Å^3
• Polar Surface Area: 31.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds