(5s,7s)-2-(4-ethoxy-3-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 213009
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C3)C1)c1cc(c(cc1)OCC)OC)C2)CC)CC
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)CC
• InChI: InChI=1S/C21H30N2O3/c1-5-20-11-22-13-21(6-2,19(20)24)14-23(12-20)18(22)15-8-9-16(26-7-3)17(10-15)25-4/h8-10,18H,5-7,11-14H2,1-4H3/t18?,20-,21+
• InChIKey: LJWAYQMUXFALHG-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-ethoxy-3-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5S,7R)-2-(4-ethoxy-3-methoxyphenyl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164268919
• PubChem CID: 4966382

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4070613
• LogD (pH = 7.4): 3.8368826
• Log P: 3.8463442
• Molar Refractivity: 101.8876 cm^3
• Polarizability: 40.23761 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds