(1R,2R,6S,7S)-4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 658211
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C
• InChI: InChI=1S/C18H27N3O2/c1-3-23-7-6-21-17(8-12(2)19-21)18(22)20-10-15-13-4-5-14(9-13)16(15)11-20/h8,13-16H,3-7,9-11H2,1-2H3/t13-,14+,15-,16+
• InChIKey: QPWWJVCBIIXBLB-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2870939
• LogD (pH = 7.4): 1.2871989
• Log P: 1.2872002
• Molar Refractivity: 100.6723 cm^3
• Polarizability: 34.11631 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.03
• LOG S: -2.4
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5