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

• ChemBase ID: 212742
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ncccc1)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccccn1)C
• InChI: InChI=1S/C18H25N3O/c1-3-4-8-18-12-20-10-17(2,16(18)22)11-21(13-18)15(20)14-7-5-6-9-19-14/h5-7,9,15H,3-4,8,10-13H2,1-2H3/t15?,17-,18+
• InChIKey: YNMMNTLNTCZOES-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268652
• PubChem CID: 4965773

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0869243
• LogD (pH = 7.4): 3.1872888
• Log P: 3.1887312
• Molar Refractivity: 86.303 cm^3
• Polarizability: 34.30852 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds