(5S,7R)-2-(3-aminophenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 217822
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: [C@]12([C@@H]([C@@]3(CN(C(N(C1)C3)c1cc(N)ccc1)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@]([C@H]2O)(CN(C1)C3c1cccc(c1)N)CC
• InChI: InChI=1S/C18H27N3O/c1-3-17-9-20-11-18(4-2,16(17)22)12-21(10-17)15(20)13-6-5-7-14(19)8-13/h5-8,15-16,22H,3-4,9-12,19H2,1-2H3/t15?,16-,17-,18+
• InChIKey: AMBXMBXYTNKGJB-CXQHZBQXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273732
• PubChem CID: 16407815

CALCULATED PROPERTIES

• Acid pKa: 14.153653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.92405283
• LogD (pH = 7.4): 1.9929316
• Log P: 2.0563982
• Molar Refractivity: 89.5295 cm^3
• Polarizability: 35.057003 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds