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

• ChemBase ID: 185172
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(C2N3C[C@@]4(C([C@](C3)(CN2C4)C)O)C)cn(c2c1cccc2)C
• Canonical SMILES: OC1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1cn(c2c1cccc2)C
• InChI: InChI=1S/C19H25N3O/c1-18-9-21-11-19(2,17(18)23)12-22(10-18)16(21)14-8-20(3)15-7-5-4-6-13(14)15/h4-8,16-17,23H,9-12H2,1-3H3/t16?,17?,18-,19+
• InChIKey: FUQVHULCOUWPMV-YHFFBGSDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241082
• PubChem CID: 817038

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3074932
• LogD (pH = 7.4): 2.2707493
• Log P: 2.318625
• Molar Refractivity: 91.6103 cm^3
• Polarizability: 37.228664 Å^3
• Polar Surface Area: 31.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds