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

• ChemBase ID: 212608
• Molecular Formular: C23H34N2O3
• Molecular Mass: 386.52766
• Monoisotopic Mass: 386.25694296
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C3)C1)c1cc(c(cc1)OCC)OC)C2)C(C)C)C(C)C
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)C(C)C)C(C)C
• InChI: InChI=1S/C23H34N2O3/c1-7-28-18-9-8-17(10-19(18)27-6)20-24-11-22(15(2)3)12-25(20)14-23(13-24,16(4)5)21(22)26/h8-10,15-16,20H,7,11-14H2,1-6H3/t20?,22-,23+
• InChIKey: AHNLDDGSUZQGAE-BRTIRZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-ethoxy-3-methoxyphenyl)-5,7-bis(propan-2-yl)-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-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164268518
• PubChem CID: 4965366

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6829023
• LogD (pH = 7.4): 4.3966455
• Log P: 4.4203825
• Molar Refractivity: 110.9848 cm^3
• Polarizability: 43.922398 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds