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

• ChemBase ID: 122755
• Molecular Formular: C14H21N3S
• Molecular Mass: 263.40164
• Monoisotopic Mass: 263.14561869
• SMILES: C12(C(C3(CN(C(N(C1)C3)c1sccc1)C2)C)N)C
• Canonical SMILES: NC1C2(C)CN3CC1(C)CN(C2)C3c1cccs1
• InChI: InChI=1S/C14H21N3S/c1-13-6-16-8-14(2,12(13)15)9-17(7-13)11(16)10-4-3-5-18-10/h3-5,11-12H,6-9,15H2,1-2H3
• InChIKey: CSIGALDALAPVJI-UHFFFAOYSA-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-amine
• IUPAC Traditional name: 5,7-dimethyl-2-(thiophen-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-amine
• Synonyms: (1R,2S,3S,5R,6S,7S)-5,7-dimethyl-2-(thiophen-2-yl)-1,3-diazaadamantan-6-amine

Database IDs

• PubChem SID: 162217108
• PubChem CID: 17602949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4048351
• LogD (pH = 7.4): -0.52637464
• Log P: 1.8021865
• Molar Refractivity: 74.1745 cm^3
• Polarizability: 29.785614 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true