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

• ChemBase ID: 222314
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(C2N3C[C@@]4(CN2C[C@](C3)(C4)C)C)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C1N2C[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)15-7-20-16-5-4-13(23-3)6-14(15)16/h4-7,17,20H,8-12H2,1-3H3/t17?,18-,19+
• InChIKey: YJBCRTWWDFHOIK-YQQQUEKLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278224
• PubChem CID: 1508335

CALCULATED PROPERTIES

• Acid pKa: 16.051104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8751587
• LogD (pH = 7.4): 2.9477394
• Log P: 3.0121813
• Molar Refractivity: 91.8153 cm^3
• Polarizability: 37.370163 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