(1R,2R,6S,7S)-4-(2,3-difluoro-6-methoxybenzoyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 435054
• Molecular Formular: C17H19F2NO2
• Molecular Mass: 307.3350664
• Monoisotopic Mass: 307.13838529
• SMILES: N1(C(=O)c2c(c(ccc2OC)F)F)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: COc1ccc(c(c1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)F)F
• InChI: InChI=1S/C17H19F2NO2/c1-22-14-5-4-13(18)16(19)15(14)17(21)20-7-11-9-2-3-10(6-9)12(11)8-20/h4-5,9-12H,2-3,6-8H2,1H3/t9-,10+,11-,12+
• InChIKey: KDKPQOYMLGGLGK-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(2,3-difluoro-6-methoxybenzoyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(2,3-difluoro-6-methoxybenzoyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(2,3-difluoro-6-methoxybenzoyl)-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.625869
• LogD (pH = 7.4): 2.625869
• Log P: 2.625869
• Molar Refractivity: 78.4038 cm^3
• Polarizability: 29.48945 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.47
• LOG S: -3.55
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2