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

• ChemBase ID: 200639
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)OC)OC)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C21H30N2O3/c1-5-6-9-21-13-22-11-20(2,19(21)24)12-23(14-21)18(22)15-7-8-16(25-3)17(10-15)26-4/h7-8,10,18H,5-6,9,11-14H2,1-4H3/t18?,20-,21+
• InChIKey: UETSYENZJVRZKV-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256549
• PubChem CID: 1758442

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6164625
• LogD (pH = 7.4): 3.9282513
• Log P: 3.934105
• Molar Refractivity: 101.74 cm^3
• Polarizability: 40.237766 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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