1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase ID: 780260
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: CN(CC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N3O/c1-20(9-13-4-6-19-7-5-13)12-18(22)21-10-16-14-2-3-15(8-14)17(16)11-21/h4-7,14-17H,2-3,8-12H2,1H3/t14-,15+,16-,17+
• InChIKey: YSBTWIGREUCERP-WNKDZCFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32923543
• LogD (pH = 7.4): 0.9332991
• Log P: 1.0422611
• Molar Refractivity: 86.722 cm^3
• Polarizability: 33.914936 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -1.92
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4