(1R,2S,3S,4R,5S)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide

• ChemBase ID: 356837
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N(Cc1c(n(nc1C)CC)C)CCOC
• Canonical SMILES: COCCN(C(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H31N3O2/c1-5-23-13(3)16(12(2)21-23)11-22(8-9-25-4)20(24)19-17-14-6-7-15(10-14)18(17)19/h14-15,17-19H,5-11H2,1-4H3/t14-,15+,17+,18-,19-
• InChIKey: SJDOLXHFSICLNJ-BKPSIGNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,4R,5S)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• IUPAC Traditional name: (1R,2S,3S,4R,5S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)tricyclo[3.2.1.0^2,^4]octane-3-carboxamide
• Synonyms: (1R*,2S*,4R*,5S*)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)tricyclo[3.2.1.0~2,4~]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6532099
• LogD (pH = 7.4): 1.6551259
• Log P: 1.6551504
• Molar Refractivity: 109.8988 cm^3
• Polarizability: 37.918255 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -3.39
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7