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

• ChemBase ID: 213310
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(C2N3C[C@@]4(C([C@](C3)(CN2C4)CC)O)CC)c[nH]c2c1cccc2
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C20H27N3O/c1-3-19-10-22-12-20(4-2,18(19)24)13-23(11-19)17(22)15-9-21-16-8-6-5-7-14(15)16/h5-9,17-18,21,24H,3-4,10-13H2,1-2H3/t17?,18?,19-,20+
• InChIKey: MPKYQKPCYFFPQB-KHSMEXAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269220
• PubChem CID: 4967016

CALCULATED PROPERTIES

• Acid pKa: 14.142096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6337863
• LogD (pH = 7.4): 2.8805313
• Log P: 2.9840863
• Molar Refractivity: 95.9156 cm^3
• Polarizability: 39.15882 Å^3
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds