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

• ChemBase ID: 201723
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1c(cc(cc1)O)O)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1O)O)C
• InChI: InChI=1S/C19H26N2O3/c1-3-4-7-19-11-20-9-18(2,17(19)24)10-21(12-19)16(20)14-6-5-13(22)8-15(14)23/h5-6,8,16,22-23H,3-4,7,9-12H2,1-2H3/t16?,18-,19+
• InChIKey: WYHRZUFKROFQOP-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257633
• PubChem CID: 1761517

CALCULATED PROPERTIES

• Acid pKa: 8.097396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7281501
• LogD (pH = 7.4): 3.5138495
• Log P: 3.6423168
• Molar Refractivity: 92.7754 cm^3
• Polarizability: 36.410305 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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