(5s,7s)-2-(2,2-dimethyloxan-4-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 190041
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: [C@@]12(C([C@]3(CN(C(N(C1)C3)C1CC(OCC1)(C)C)C2)C)O)C
• Canonical SMILES: OC1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3C1CCOC(C1)(C)C
• InChI: InChI=1S/C17H30N2O2/c1-15(2)7-12(5-6-21-15)13-18-8-16(3)9-19(13)11-17(4,10-18)14(16)20/h12-14,20H,5-11H2,1-4H3/t12?,13?,14?,16-,17+
• InChIKey: PWOMJHCPFDSWQD-XZEDPRPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2,2-dimethyloxan-4-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5R,7S)-2-(2,2-dimethyloxan-4-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164245951
• PubChem CID: 3752815

CALCULATED PROPERTIES

• Acid pKa: 14.169738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4637131
• LogD (pH = 7.4): 1.0526476
• Log P: 1.2763016
• Molar Refractivity: 83.4202 cm^3
• Polarizability: 33.48893 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds