(5s,7s)-2-(3,4-dihydroxyphenyl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 213046
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)O)O)C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(c(c1)O)O)C
• InChI: InChI=1S/C17H22N2O3/c1-3-17-9-18-7-16(2,15(17)22)8-19(10-17)14(18)11-4-5-12(20)13(21)6-11/h4-6,14,20-21H,3,7-10H2,1-2H3/t14?,16-,17+
• InChIKey: GYRBKERJGZBEFB-ZXFUBFMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(3,4-dihydroxyphenyl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1S,5S,7R)-2-(3,4-dihydroxyphenyl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164268956
• PubChem CID: 4966453

CALCULATED PROPERTIES

• Acid pKa: 9.205932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5231102
• LogD (pH = 7.4): 2.7426684
• Log P: 2.7531796
• Molar Refractivity: 83.5734 cm^3
• Polarizability: 32.73137 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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