(5s,7s)-5,7-dimethyl-2-(pyridin-4-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 220382
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1ccncc1)C2)C)C
• Canonical SMILES: O=C1[C@]2(C)CN3C[C@@]1(C)CN(C2)C3c1ccncc1
• InChI: InChI=1S/C15H19N3O/c1-14-7-17-9-15(2,13(14)19)10-18(8-14)12(17)11-3-5-16-6-4-11/h3-6,12H,7-10H2,1-2H3/t12?,14-,15+
• InChIKey: WRRXMHZSISQIJD-LQDVMPOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-5,7-dimethyl-2-(pyridin-4-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5R,7S)-5,7-dimethyl-2-(pyridin-4-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164276292
• PubChem CID: 3241395

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3118979
• LogD (pH = 7.4): 1.690305
• Log P: 1.6980691
• Molar Refractivity: 72.8537 cm^3
• Polarizability: 28.77735 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds