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

• ChemBase ID: 198470
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cnccc1)C2)CCCC)C
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cccnc1)C
• InChI: InChI=1S/C18H25N3O/c1-3-4-7-18-12-20-10-17(2,16(18)22)11-21(13-18)15(20)14-6-5-8-19-9-14/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3/t15?,17-,18+
• InChIKey: XGSRYCFCIYLEEO-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254380
• PubChem CID: 1802454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.648308
• LogD (pH = 7.4): 3.0240905
• Log P: 3.031775
• Molar Refractivity: 86.6567 cm^3
• Polarizability: 34.307224 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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