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

• ChemBase ID: 208647
• Molecular Formular: C18H28N2OS
• Molecular Mass: 320.49272
• Monoisotopic Mass: 320.19223453
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1sccc1)C2)C(C)C)O)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2O)(CN(C1)C3c1cccs1)C(C)C)C
• InChI: InChI=1S/C18H28N2OS/c1-12(2)17-8-19-10-18(13(3)4,16(17)21)11-20(9-17)15(19)14-6-5-7-22-14/h5-7,12-13,15-16,21H,8-11H2,1-4H3/t15?,16?,17-,18+
• InChIKey: RLHMJIKXHYNLTM-OWCVQMPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5,7-bis(propan-2-yl)-2-(thiophen-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5R,7S)-5,7-diisopropyl-2-(thiophen-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164264557
• PubChem CID: 1784875

CALCULATED PROPERTIES

• Acid pKa: 14.1376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1138957
• LogD (pH = 7.4): 3.2873921
• Log P: 3.372244
• Molar Refractivity: 90.8162 cm^3
• Polarizability: 36.243862 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds