(5s,7s)-2-(2-hydroxy-3-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 180915
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(N(C3)C2)c2c(c(OC)ccc2)O)C1)C)C
• Canonical SMILES: COc1cccc(c1O)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)C)C
• InChI: InChI=1S/C17H22N2O3/c1-16-7-18-9-17(2,15(16)21)10-19(8-16)14(18)11-5-4-6-12(22-3)13(11)20/h4-6,14,20H,7-10H2,1-3H3/t14?,16-,17+
• InChIKey: GPGODMAVPKUMFQ-ZXFUBFMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(2-hydroxy-3-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5R,7S)-2-(2-hydroxy-3-methoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164236825
• PubChem CID: 800123

CALCULATED PROPERTIES

• Acid pKa: 8.529662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7003268
• LogD (pH = 7.4): 2.396249
• Log P: 2.454505
• Molar Refractivity: 83.4547 cm^3
• Polarizability: 32.802834 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds