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

• ChemBase ID: 200918
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccc(cc1)OC)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(cc1)OC)C
• InChI: InChI=1S/C20H28N2O2/c1-4-5-10-20-13-21-11-19(2,18(20)23)12-22(14-20)17(21)15-6-8-16(24-3)9-7-15/h6-9,17H,4-5,10-14H2,1-3H3/t17?,19-,20+
• InChIKey: KAKDFDKETAFIDQ-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256828
• PubChem CID: 1805957

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5446372
• LogD (pH = 7.4): 4.0781875
• Log P: 4.0917764
• Molar Refractivity: 95.2768 cm^3
• Polarizability: 37.724472 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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