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

• ChemBase ID: 222107
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C2N3C[C@@]4(C([C@@](CN2C4)(C3)C)O)C)c[nH]c2c1cccc2OC
• Canonical SMILES: COc1cccc2c1[nH]cc2C1N2C[C@]3(CN1C[C@@](C2)(C3O)C)C
• InChI: InChI=1S/C19H25N3O2/c1-18-8-21-10-19(2,17(18)23)11-22(9-18)16(21)13-7-20-15-12(13)5-4-6-14(15)24-3/h4-7,16-17,20,23H,8-11H2,1-3H3/t16?,17?,18-,19+
• InChIKey: YAQVTAWLSLVCQT-YHFFBGSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278017
• PubChem CID: 39377660

CALCULATED PROPERTIES

• Acid pKa: 14.095657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1732194
• LogD (pH = 7.4): 1.911757
• Log P: 1.9372776
• Molar Refractivity: 93.1768 cm^3
• Polarizability: 37.964397 Å^3
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds