5,7-dimethyl-2-(thiophen-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 192565
• Molecular Formular: C14H20N2OS
• Molecular Mass: 264.3864
• Monoisotopic Mass: 264.12963427
• SMILES: [C@]12(C(C3(CN(C(N(C3)C2)c2sccc2)C1)C)O)C
• Canonical SMILES: OC1C2(C)CN3C[C@@]1(C)CN(C2)C3c1cccs1
• InChI: InChI=1S/C14H20N2OS/c1-13-6-15-8-14(2,12(13)17)9-16(7-13)11(15)10-4-3-5-18-10/h3-5,11-12,17H,6-9H2,1-2H3/t11?,12?,13-,14?
• InChIKey: NWLFZHYCNFISPX-LCSXIGEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2-(thiophen-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5r)-5,7-dimethyl-2-(thiophen-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164248475
• PubChem CID: 709905

CALCULATED PROPERTIES

• Acid pKa: 14.169676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2803351
• LogD (pH = 7.4): 1.8916309
• Log P: 1.9090682
• Molar Refractivity: 72.517 cm^3
• Polarizability: 28.878473 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds