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

• ChemBase ID: 211934
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1c(c(OC)ccc1)O)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cccc(c1O)OC)C
• InChI: InChI=1S/C20H28N2O3/c1-4-5-9-20-12-21-10-19(2,18(20)24)11-22(13-20)17(21)14-7-6-8-15(25-3)16(14)23/h6-8,17,23H,4-5,9-13H2,1-3H3/t17?,19-,20+
• InChIKey: VKMAUCXZPJRLKB-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267844
• PubChem CID: 4839448

CALCULATED PROPERTIES

• Acid pKa: 8.532041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8823206
• LogD (pH = 7.4): 3.7168446
• Log P: 3.7882109
• Molar Refractivity: 97.2577 cm^3
• Polarizability: 38.324493 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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