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

• ChemBase ID: 212582
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)OC)OC)C2)CC)C
• Canonical SMILES: COc1ccc(cc1OC)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)C
• InChI: InChI=1S/C19H26N2O3/c1-5-19-11-20-9-18(2,17(19)22)10-21(12-19)16(20)13-6-7-14(23-3)15(8-13)24-4/h6-8,16H,5,9-12H2,1-4H3/t16?,18-,19+
• InChIKey: AKMKDIGCULKWBY-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268492
• PubChem CID: 4965288

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.720207
• LogD (pH = 7.4): 3.0389285
• Log P: 3.0449677
• Molar Refractivity: 92.538 cm^3
• Polarizability: 36.554646 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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